Marvin  07050611142D          

 13 12  0  0  0  0            999 V2000
    0.7749   -1.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -0.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    1.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    1.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -1.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685   -0.0943    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
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <ID>
CHEBI:995

> <NAME>
cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid

> <DEFINITION>
The cis,cis-isomer of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid.

> <STAR>
3

> <SYNONYM>
2-Amino-3-carboxymuconate semialdehyde; 2-Amino-3-(3-oxoprop-1-enyl)-but-2-enedioate; 2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate

> <IUPAC_NAME>
(2Z)-2-amino-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioic acid

> <FORMULA>
C7H7NO5

> <MASS>
185.13422

> <MONOISOTOPIC_MASS>
185.03242

> <CHARGE>
0

> <SMILES>
N\C(C(O)=O)=C(\C=C/C=O)C(O)=O

> <INCHI>
InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-

> <INCHIKEY>
KACPVQQHDVBVFC-OIFXTYEKSA-N

> <KEGG_COMPOUND_ACCESSION>
C04409

> <PUBMED_CITATION>
17234850; 25415278

$$$$