Ketcher 02081716252D 1   1.00000     0.00000     0

 10 10  0     0  0            999 V2000
    3.6951  -12.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881  -12.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948  -13.5679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042  -12.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936  -12.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523  -13.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976  -12.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862  -11.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6522  -12.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012  -14.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  4  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  7  9  1  0     0  0
  3 10  1  0     0  0
M  END
> <ID>
CHEBI:70966

> <NAME>
1-methyl-5-imidazoleacetic acid

> <DEFINITION>
An imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1-methylimidazol-5-yl group.

> <STAR>
3

> <SYNONYM>
Pros-methylimidazoleacetic acid; Pi-Methylimidazoleacetic acid; 1-methyl-Imidazole-5-acetic acid

> <IUPAC_NAME>
(1-methyl-1H-imidazol-5-yl)acetic acid

> <FORMULA>
C6H8N2O2

> <MASS>
140.140

> <MONOISOTOPIC_MASS>
140.05858

> <CHARGE>
0

> <SMILES>
N1=CN(C(=C1)CC(=O)O)C

> <INCHI>
InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)

> <INCHIKEY>
UJCGYTCAMOHYCG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
4200-48-0

> <REAXYS_REGISTRY_NUMBER>
120665

> <CHEMIDPLUS>
4200-48-0

> <PUBMED_CITATION>
22770225; 7130180

$$$$