CHEBI:63692 - 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate

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ChEBI Name 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate ChEBI ID CHEBI:63692 Definition A dioxo monocarboxylic acid anion that is the conjugate base of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. Stars This entity has been manually annotated by the ChEBI Team. Submitter Kristian Axelsen Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C13H17O4 Net Charge -1 Average Mass 237.27170 Monoisotopic Mass 237.11323 InChI InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1 InChIKey PCCFNLPWOFTZPJ-RVBZMBCESA-M SMILES [H][C@@]1(CCC([O-])=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H] Roles Classification Biological Role(s): bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria. View more via ChEBI Ontology ChEBI Ontology Outgoing 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate (CHEBI:63692) has role bacterial metabolite (CHEBI:76969) 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate (CHEBI:63692) is a dioxo monocarboxylic acid anion (CHEBI:35979) 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate (CHEBI:63692) is conjugate base of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid (CHEBI:63741) Incoming 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid (CHEBI:63741) is conjugate acid of 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate (CHEBI:63692) IUPAC Name 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate Synonyms Sources 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate UniProt 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoate ChEBI 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate(1−) SUBMITTER Manual Xref Database CPD-13711 MetaCyc View more database links Citation Type Source 16151114 PubMed citation SUBMITTER Last Modified 17 July 2014