Ketcher 02081716472D 1   1.00000     0.00000     0

 10 10  0     0  0            999 V2000
   14.9373  -12.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2681  -13.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5772  -14.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9155  -13.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5846  -12.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5628  -12.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2757  -11.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2682  -13.5742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7681  -15.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9591  -14.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  3  9  1  0     0  0
  1  4  2  0     0  0
  4  5  1  0     0  0
  5  7  2  0     0  0
  6  5  1  0     0  0
 10  8  2  0     0  0
 10  9  1  0     0  0
M  END
> <ID>
CHEBI:30817

> <NAME>
trans-urocanic acid

> <DEFINITION>
A urocanic acid in which the double bond of the carboxyethene moiety has E configuration.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46392; CHEBI:9899

> <SYNONYM>
Urocanic acid; trans-urocanic acid; (E)-3-(1H-imidazol-4-yl)-2-propenoic acid; (2E)-3-(1H-imidazol-4-yl)acrylic acid

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

> <FORMULA>
C6H6N2O2

> <MASS>
138.124

> <MONOISOTOPIC_MASS>
138.04293

> <CHARGE>
0

> <SMILES>
C(\C=1N=CNC1)=C/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)/b2-1+

> <INCHIKEY>
LOIYMIARKYCTBW-OWOJBTEDSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
81405

> <CAS_REGISTRY_NUMBER>
104-98-3

> <REAXYS_REGISTRY_NUMBER>
81403

> <CHEMIDPLUS>
3465-72-3

> <DRUGBANK_ACCESSION>
DB01971

> <KEGG_COMPOUND_ACCESSION>
C00785

> <PDBECHEM_ACCESSION>
URO

> <WIKIPEDIA_ACCESSION>
Urocanic_acid

> <PUBMED_CITATION>
9724745

$$$$