Marvin  08070818562D          

  8  7  0  0  0  0            999 V2000
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3094    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  2  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <ID>
CHEBI:17844

> <NAME>
2-amino-3-oxobutanoic acid

> <DEFINITION>
An α-amino acid that is acetoacetic acid which is substituted by an amino group at position 2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11507; CHEBI:998

> <SYNONYM>
2-Amino-acetoacetate; 2-Amino-3-oxobutanoate; 2-amino-3-ketobutyrate

> <IUPAC_NAME>
2-amino-3-oxobutanoic acid

> <FORMULA>
C4H7NO3

> <MASS>
117.10332

> <MONOISOTOPIC_MASS>
117.04259

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)

> <INCHIKEY>
SAUCHDKDCUROAO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
6531-42-6

> <CHEMIDPLUS>
6531-42-6

> <KEGG_COMPOUND_ACCESSION>
C03214

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