acetoacetate

Chemical Formula:

C₄H₅O₃

Molecular Weight:

101.082 Daltons

Monoisotopic Mass:

102.0316940589 Daltons

SMILES:

CC(=O)CC([O-])=O

InChI:

1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1

InChIKey:

WDJHALXBUFZDSR-UHFFFAOYSA-M

Synonyms

3-ketobutyrate
3-oxobutanate
oxobutyrate
acetoacetic acid
3-oxobutyric acid
3-oxobutanoic acid
diacetic acid
β-ketobutyric acid

Databases

MetaCyc: 3-KETOBUTYRATE

RefMet: Acetoacetic acid

BiGG: acac

MetaboLights: MTBLC13705

HMDB: HMDB00060

UMBBD-Compounds: c0069

ChemSpider: 5341896

PubChem (CID): 6971017 96

ChEBI: 13705 15344

KEGG: C00164

CAS: 541-50-4

PupChem (SID): 3464

CHEMBL: CHEMBL1230762

LIPID MAPS: LMFA01060003

LIPIDBANK: DFA0387

KNApSAcK: C00007458

PDB-CCD: AAE

3DMET: B00047

NIKKAJI: J4.508J

Seed: cpd00142

MetaNetX: MNXM154