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CHEBI:87405 - [(S)-3-oxocyclohexyl]acetic acid

ChEBI IDCHEBI:87405
ChEBI Name[(S)-3-oxocyclohexyl]acetic acid
Stars
ASCII Name[(S)-3-oxocyclohexyl]acetic acid
DefinitionAn oxo monocarboxylic acid that is acetic acid in with one of the methyl hydrogens is replaced by a 3-oxocyclohexyl group (the S-enantiomer).
Last Modified21 August 2015
Submittergemma
DownloadsMolfile
FormulaC8H12O3
Net Charge0
Average Mass156.181
Monoisotopic Mass156.07864
SMILESO=C(O)C[C@H]1CCCC(=O)C1
InChIInChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1
InChIKeyRYTWPAUCABOYJP-LURJTMIESA-N
Species of MetaboliteComponentSourceComments
Nostoc sp. (ncbitaxon:103690) - PubMed (17198383) Strain: PCC 7120
Rhodococcus sp. (ncbitaxon:157732) - PubMed (17198383) Strain: NCIMB 9784
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
bacterial xenobiotic metabolite  Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
ChEBI Ontology
Outgoing Relation(s)
[(S)-3-oxocyclohexyl]acetic acid (CHEBI:87405) has role bacterial xenobiotic metabolite (CHEBI:76976)
[(S)-3-oxocyclohexyl]acetic acid (CHEBI:87405) is a alicyclic ketone (CHEBI:36132)
[(S)-3-oxocyclohexyl]acetic acid (CHEBI:87405) is a oxo monocarboxylic acid (CHEBI:35871)
IUPAC Name 
[(1S)-3-oxocyclohexyl]acetic acid
Registry NumbersSources
Reaxys:7526225Reaxys
Citations