Marvin  07011316162D          

 15 14  0  0  1  0            999 V2000
    1.9200   -3.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -3.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -3.4162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0649   -3.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -3.4215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938   -3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068   -3.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6357   -3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516   -3.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0646   -3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326   -4.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -4.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -2.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968   -2.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  3 13  1  6  0  0  0
  2 14  2  0  0  0  0
  6 15  2  0  0  0  0
M  END
> <ID>
CHEBI:74407

> <NAME>
N(3)-(4-methoxyfumaroyl)-2,3-diaminopropionic acid

> <DEFINITION>
A monocarboxylic acid amide obtained by the formal condensation of the terminal amino group of 3-amino-L-alanine with the carboxy group of (2E)-4-methoxy-4-oxobut-2-enoic acid.

> <STAR>
3

> <SYNONYM>
FMDP

> <IUPAC_NAME>
3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}-L-alanine; (2S)-2-amino-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}propanoic acid

> <FORMULA>
C8H12N2O5

> <MASS>
216.19130

> <MONOISOTOPIC_MASS>
216.07462

> <CHARGE>
0

> <SMILES>
COC(=O)\C=C\C(=O)NC[C@H](N)C(O)=O

> <INCHI>
InChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+/t5-/m0/s1

> <INCHIKEY>
IXTGTEFAVXEHRV-HRJJCQLASA-N

> <CAS_REGISTRY_NUMBER>
96920-07-9

> <REAXYS_REGISTRY_NUMBER>
4251602

> <CHEMIDPLUS>
96920-07-9

> <PUBMED_CITATION>
21635214

$$$$