Mrv0541 04161412192D          

 13 12  0  0  0  0            999 V2000
    0.7749   -1.3318    0.0000 N   0  3  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  5  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  5  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  CHG  3   1   1   5  -1  13  -1
M  END
> <ID>
CHEBI:77612

> <NAME>
cis,cis-2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-)

> <DEFINITION>
A dicarboxylic acid anion that is the major structure at pH 7.3 of cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid

> <STAR>
3

> <SYNONYM>
(2Z,4Z)-2-amino-3-carboxymuconate 6-semialdehyde; (2Z)-2-ammonio-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioate

> <IUPAC_NAME>
(2Z)-2-azaniumyl-3-[(1Z)-3-oxoprop-1-en-1-yl]but-2-enedioate

> <FORMULA>
C7H6NO5

> <MASS>
184.12680

> <MONOISOTOPIC_MASS>
184.02515

> <CHARGE>
-1

> <SMILES>
[NH3+]\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)/p-1/b2-1-,5-4-

> <INCHIKEY>
KACPVQQHDVBVFC-OIFXTYEKSA-M

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