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 monophosphat