Ketcher 02081720132D 1   1.00000     0.00000     0

  9  9  0     0  0            999 V2000
   10.3364  -10.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454  -10.8421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6454   -9.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544  -10.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   -9.3033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1454   -8.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1455   -8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6454   -9.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6455   -7.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  3  4  2  0     0  0
  5  1  2  0     0  0
  3  5  1  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  7  8  2  0     0  0
M  END
> <ID>
CHEBI:16974

> <NAME>
imidazol-4-ylacetic acid

> <DEFINITION>
A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-4-yl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12017; CHEBI:5875; CHEBI:14435; CHEBI:24776; CHEBI:24777

> <SYNONYM>
Imidazoleacetic acid; Imidazole-4-acetate; 4-Imidazoleacetate; 4(5)-Imidazoleacetate; 1H-Imidazole-4-acetic acid

> <IUPAC_NAME>
1H-imidazol-4-ylacetic acid

> <FORMULA>
C5H6N2O2

> <MASS>
126.114

> <MONOISOTOPIC_MASS>
126.04293

> <CHARGE>
0

> <SMILES>
C=1NC=C(CC(O)=O)N1

> <INCHI>
InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)

> <INCHIKEY>
PRJKNHOMHKJCEJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
645-65-8

> <REAXYS_REGISTRY_NUMBER>
3478

> <CHEMIDPLUS>
645-65-8

> <KEGG_COMPOUND_ACCESSION>
C02835

> <METACYC_ACCESSION>
4-IMIDAZOLEACETATE

> <PUBMED_CITATION>
22770225

$$$$