Mrv0541 03311511002D          

 14 13  0  0  0  0            999 V2000
    7.4446   -9.0946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1591   -9.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -9.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5881   -9.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3025   -9.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0170   -9.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315   -9.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4459   -9.5071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1604   -9.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8749   -9.5071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1591  -10.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3025   -8.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4459  -10.3321    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1604   -8.2696    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  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  5 12  2  0  0  0  0
  8 13  1  1  0  0  0
  9 14  2  0  0  0  0
M  CHG  2  10  -1  13   1
M  END
> <ID>
CHEBI:84331

> <NAME>
N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid zwitterion

> <DEFINITION>
An L-α-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the α-amino group of N3-fumaramoyl-(S)-2,3-diaminopropanoic acid; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
N(3)-fumaramoyl-(S)-2,3-diaminopropanoate; (2E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoate

> <IUPAC_NAME>
(2S)-3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-2-azaniumylpropanoate

> <FORMULA>
C7H11N3O4

> <MASS>
201.17990

> <MONOISOTOPIC_MASS>
201.07496

> <CHARGE>
0

> <SMILES>
NC(=O)\C=C\C(=O)NC[C@H]([NH3+])C([O-])=O

> <INCHI>
InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1

> <INCHIKEY>
TXNRYTCUNXUNFH-QPHDTYRISA-N

> <METACYC_ACCESSION>
CPD-17544

> <PUBMED_CITATION>
19807062

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