Marvin  02040814052D          

 12 11  0  0  1  0            999 V2000
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  2  0  0  0  0
  1  2  1  0  0  0  0
  3 11  2  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  8  4  2  0  0  0  0
  6  9  1  1  0  0  0
  1  9  1  0  0  0  0
M  END
> <ID>
CHEBI:48427

> <NAME>
N-formimidoyl-L-aspartic acid

> <DEFINITION>
An aspartic acid derivative that is the N-formimidoyl derivative of  L-aspartic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7273; CHEBI:21703

> <SYNONYM>
N-Formimino-L-aspartate; N-formimidoyl-L-aspartic acid; N-Formimidoyl-L-aspartate

> <IUPAC_NAME>
N-methanimidoyl-L-aspartic acid; (2S)-2-(methanimidamido)butanedioic acid

> <FORMULA>
C5H8N2O4

> <MASS>
160.12810

> <MONOISOTOPIC_MASS>
160.04841

> <CHARGE>
0

> <SMILES>
[H]C(=N)N[C@@H](CC(O)=O)C(O)=O

> <INCHI>
InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1

> <INCHIKEY>
XTPIFIMCFHNJOH-VKHMYHEASA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1708868

> <REAXYS_REGISTRY_NUMBER>
1708868

> <KEGG_COMPOUND_ACCESSION>
C03409

> <PDBECHEM_ACCESSION>
NFQ

> <PUBMED_CITATION>
13449062

$$$$