Marvin  03211117052D          

  7  6  0  0  0  0            999 V2000
   -2.6563    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    1.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.5313    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9418    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    1.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  3  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
M  CHG  1   4  -1
M  END
> <ID>
CHEBI:13705

> <NAME>
acetoacetate

> <DEFINITION>
A 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group.

> <STAR>
3

> <SYNONYM>
Butanoic acid, 3-oxo-, ion(1-); Acetoacetate ion(1-); Acetoacetate; acetoacetate

> <IUPAC_NAME>
3-oxobutanoate

> <FORMULA>
C4H5O3

> <MASS>
101.08070

> <MONOISOTOPIC_MASS>
101.02442

> <CHARGE>
-1

> <SMILES>
CC(=O)CC([O-])=O

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

> <INCHIKEY>
WDJHALXBUFZDSR-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
4128534

> <CAS_REGISTRY_NUMBER>
141-81-1

> <REAXYS_REGISTRY_NUMBER>
4128534

> <CHEMIDPLUS>
141-81-1

> <KEGG_COMPOUND_ACCESSION>
C00164

> <METACYC_ACCESSION>
3-KETOBUTYRATE

$$$$