Marvin  09150809132D          

  9  8  0  0  0  0            999 V2000
   -1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  1  2  1  0  0  0  0
  7  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  2  1  0  0  0  0
  9  4  2  0  0  0  0
  5  3  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <ID>
CHEBI:50616

> <NAME>
iminoaspartic acid

> <DEFINITION>
A succinic acid derivative having an imino group at the 2-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:5878; CHEBI:24784

> <SYNONYM>
iminosuccinic acid; Iminosuccinate; iminosuccinate; Iminoaspartic acid; Iminoaspartate

> <IUPAC_NAME>
2-iminobutanedioic acid

> <FORMULA>
C4H5NO4

> <MASS>
131.08684

> <MONOISOTOPIC_MASS>
131.02186

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)

> <INCHIKEY>
NMUOATVLLQEYHI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
79067-61-1

> <CHEMIDPLUS>
79067-61-1

> <KEGG_COMPOUND_ACCESSION>
C05840

> <KNAPSACK_ACCESSION>
C00007565

$$$$