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

ChEBI IDCHEBI:63692
ChEBI Name9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
Stars
DefinitionA 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.
Last Modified17 July 2014
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC13H17O4
Net Charge-1
Average Mass237.275
Monoisotopic Mass237.11323
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CCC(=O)[C@@]2([H])CCC(=O)[O-]
InChIInChI=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
InChIKeyPCCFNLPWOFTZPJ-RVBZMBCESA-M
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate(1−)SUBMITTER
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoateChEBI
UniProt Name  Source
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoateUniProt
Manual XrefsDatabases
CPD-13711MetaCyc
Citations