Marvin  10260717052D          

 12 12  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  7  1  0  0  0  0
  9 11  2  0  0  0  0
 11  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  4  0  0  0
 11 12  1  4  0  0  0
M  CHG  1   4  -1
M  END
> <ID>
CHEBI:27247

> <NAME>
urocanate

> <DEFINITION>
An monocarboxylic acid anion that is the conjugate base of urocanic acid.

> <STAR>
3

> <SYNONYM>
urocanate

> <IUPAC_NAME>
3-(1H-imidazol-4-yl)prop-2-enoate

> <FORMULA>
C6H5N2O2

> <MASS>
137.11618

> <MONOISOTOPIC_MASS>
137.03565

> <CHARGE>
-1

> <SMILES>
[H]C(=C([H])c1c[nH]cn1)C([O-])=O

> <INCHI>
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1

> <INCHIKEY>
LOIYMIARKYCTBW-UHFFFAOYSA-M

> <ECMDB_ACCESSION>
ECMDB21396

> <KEGG_COMPOUND_ACCESSION>
C00785

> <METACYC_ACCESSION>
UROCANATE

$$$$