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

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ChEBI Name [(S)-3-oxocyclohexyl]acetic acid
ChEBI ID CHEBI:87405
ChEBI ASCII Name [(S)-3-oxocyclohexyl]acetic acid
Definition An oxo monocarboxylic acid that is acetic acid in with one of the methyl hydrogens is replaced by a 3-oxocyclohexyl group (the S-enantiomer).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Gemma Holliday
Supplier Information
Download Molfile XML SDF
Formula C8H12O3
Net Charge 0
Average Mass 156.17910
Monoisotopic Mass 156.07864
InChI InChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1
InChIKey RYTWPAUCABOYJP-LURJTMIESA-N
SMILES OC(=O)C[C@H]1CCCC(=O)C1
Metabolite of Species Details
Nostoc sp. (NCBI:txid103690) of strain PCC 7120 See: PubMed
Rhodococcus sp. (NCBI:txid157732) of strain NCIMB 9784 See: PubMed
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 xenobiotic metabolite
Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing [(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 Number Type Source
7526225 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
17198383 PubMed citation SUBMITTER
Last Modified
21 August 2015