ChEBI
  Marvin  11170614472D          

  7  6  0  0  0  0            999 V2000
    7.2463   -3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148   -3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2463   -2.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620   -3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148   -2.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  2  0  0  0  0
M  END
> <ID>
CHEBI:15344

> <NAME>
acetoacetic acid

> <DEFINITION>
A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40507; CHEBI:2391; CHEBI:22172

> <SYNONYM>
beta-Ketobutyric acid; Acetoacetic acid; 3-Oxobutyric acid; 3-Oxobutanoic acid; 3-Ketobutyric acid; 3-ketobutanoic acid

> <IUPAC_NAME>
3-oxobutanoic acid

> <FORMULA>
C4H6O3

> <MASS>
102.08864

> <MONOISOTOPIC_MASS>
102.03169

> <CHARGE>
0

> <SMILES>
CC(=O)CC(O)=O

> <INCHI>
InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

> <INCHIKEY>
WDJHALXBUFZDSR-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1747690

> <CAS_REGISTRY_NUMBER>
541-50-4

> <REAXYS_REGISTRY_NUMBER>
1747690

> <CHEMIDPLUS>
541-50-4

> <DRUGBANK_ACCESSION>
DB01762

> <KEGG_COMPOUND_ACCESSION>
C00164

> <KNAPSACK_ACCESSION>
C00007458

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA01060003

> <METACYC_ACCESSION>
3-KETOBUTYRATE

> <WIKIPEDIA_ACCESSION>
Acetoacetic_acid

> <PUBMED_CITATION>
17190852; 20444635; 21806064; 22382897; 3884391

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