CHEBI:63741 - 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid

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ChEBI Name 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid ChEBI ID CHEBI:63741 Definition A dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5, a methyl substituent at position 7a and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). Stars This entity has been manually annotated by the ChEBI Team. 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 C13H18O4 Net Charge 0 Average Mass 238.27960 Monoisotopic Mass 238.12051 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)/t8-,9-,13-/m0/s1 InChIKey PCCFNLPWOFTZPJ-RVBZMBCESA-N SMILES [H][C@@]1(CCC(O)=O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H] Roles Classification Chemical Role(s): Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid ) 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-oic acid (CHEBI:63741) has parent hydride hydrindane (CHEBI:49301) 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid (CHEBI:63741) has role bacterial metabolite (CHEBI:76969) 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid (CHEBI:63741) is a carbobicyclic compound (CHEBI:36785) 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid (CHEBI:63741) is a diketone (CHEBI:46640) 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid (CHEBI:63741) is a dioxo monocarboxylic acid (CHEBI:35951) 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) Incoming 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA (CHEBI:79246) has functional parent 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid (CHEBI:63741) 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) IUPAC Name 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanoic acid Manual Xrefs Databases C20199 KEGG COMPOUND CPD-13711 MetaCyc View more database links Registry Number Type Source 2656920 Reaxys Registry Number Reaxys Citation Type Source 16151114 PubMed citation Europe PMC Last Modified 17 July 2014