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  0  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  END
> <ID>
CHEBI:27248

> <NAME>
urocanic acid

> <DEFINITION>
An α,β-unsaturated monocarboxylic acid that is prop-2-enoic acid substituted by a 1H-imidazol-4-yl group at position 3. It is a metabolite of hidtidine.

> <STAR>
3

> <SYNONYM>
3-imidazol-4-ylacrylic acid; 3-(1H-imidazol-4-yl)-2-propenoic acid

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

> <FORMULA>
C6H6N2O2

> <MASS>
138.12412

> <MONOISOTOPIC_MASS>
138.04293

> <CHARGE>
0

> <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)

> <INCHIKEY>
LOIYMIARKYCTBW-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
104-98-3

> <REAXYS_REGISTRY_NUMBER>
8128219

> <CHEMIDPLUS>
104-98-3

> <ECMDB_ACCESSION>
ECMDB21396

> <METACYC_ACCESSION>
UROCANATE

> <PDBECHEM_ACCESSION>
URO

> <WIKIPEDIA_ACCESSION>
Urocanic_acid

> <PUBMED_CITATION>
11669511; 24397532; 24627570

$$$$