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CHEBI:13705 - acetoacetate

Default Structure
ChEBI IDCHEBI:13705
ChEBI Nameacetoacetate
Stars
DefinitionA 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group.
Last Modified6 February 2017
DownloadsMolfile
FormulaC4H5O3
Net Charge-1
Average Mass101.081
Monoisotopic Mass101.02442
SMILESCC(=O)CC(=O)[O-]
InChIInChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1
InChIKeyWDJHALXBUFZDSR-UHFFFAOYSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
acetoacetate (CHEBI:13705) has functional parent butyrate (CHEBI:17968)
acetoacetate (CHEBI:13705) has role human metabolite (CHEBI:77746)
acetoacetate (CHEBI:13705) is a 3-oxo fatty acid anion (CHEBI:133292)
acetoacetate (CHEBI:13705) is conjugate base of acetoacetic acid (CHEBI:15344)
Incoming Relation(s)
acetoacetic acid (CHEBI:15344) is conjugate acid of acetoacetate (CHEBI:13705)
IUPAC Name 
3-oxobutanoate
Synonyms  Source
AcetoacetateKEGG COMPOUND
Acetoacetate ion(1-)ChemIDplus
Butanoic acid, 3-oxo-, ion(1-)ChemIDplus
UniProt Name  Source
acetoacetateUniProt
Manual XrefsDatabases
3-KETOBUTYRATEMetaCyc
C00164KEGG COMPOUND
c0069UM-BBD
Registry NumbersSources
Reaxys:4128534Reaxys
CAS:141-81-1ChemIDplus