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CHEBI:37440 - 3-oxoadipic acid

ChEBI IDCHEBI:37440
ChEBI Name3-oxoadipic acid
Stars
DefinitionAn oxo dicarboxylic acid consisting of adipic acid having a single oxo group at the 3-position.
Last Modified24 February 2022
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC6H8O5
Net Charge0
Average Mass160.125
Monoisotopic Mass160.03717
SMILESO=C(O)CCC(=O)CC(=O)O
InChIInChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)
InChIKeyRTGHRDFWYQHVFW-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
bacterial xenobiotic metabolite  Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
ChEBI Ontology
Outgoing Relation(s)
3-oxoadipic acid (CHEBI:37440) has functional parent adipic acid (CHEBI:30832)
3-oxoadipic acid (CHEBI:37440) has role bacterial xenobiotic metabolite (CHEBI:76976)
3-oxoadipic acid (CHEBI:37440) has role human metabolite (CHEBI:77746)
3-oxoadipic acid (CHEBI:37440) is a dicarboxylic fatty acid (CHEBI:189840)
3-oxoadipic acid (CHEBI:37440) is a oxo dicarboxylic acid (CHEBI:36145)
3-oxoadipic acid (CHEBI:37440) is conjugate acid of 3-oxoadipate(2−) (CHEBI:15775)
Incoming Relation(s)
3-oxoadipyl-CoA (CHEBI:15490) has functional parent 3-oxoadipic acid (CHEBI:37440)
3-oxoadipate(2−) (CHEBI:15775) is conjugate base of 3-oxoadipic acid (CHEBI:37440)
IUPAC Name 
3-oxohexanedioic acid
Synonyms  Source
3-Keto-adipateKEGG COMPOUND
3-Oxoadipic acidKEGG COMPOUND
beta-Ketoadipic acidChemIDplus
beta-Oxoadipic acidChemIDplus
Manual XrefsDatabases
C00846KEGG COMPOUND
HMDB0000398HMDB
LMFA01170096LIPID MAPS
Registry NumbersSources
Reaxys:1775833Reaxys
CAS:689-31-6KEGG COMPOUND
CAS:689-31-6ChemIDplus
Citations