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

ChEBI IDCHEBI:63741
ChEBI Name9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
Stars
DefinitionA 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).
Last Modified17 July 2014
SubmitterSteve
DownloadsMolfile
FormulaC13H18O4
Net Charge0
Average Mass238.283
Monoisotopic Mass238.12051
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)/t8-,9-,13-/m0/s1
InChIKeyPCCFNLPWOFTZPJ-RVBZMBCESA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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-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 Relation(s)
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 XrefsDatabases
C20199KEGG COMPOUND
CPD-13711MetaCyc
Registry NumbersSources
Reaxys:2656920Reaxys
Citations