Ketcher 02081716442D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
   12.9563   -7.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2732   -8.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0641   -9.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8614   -8.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5951   -7.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7222   -6.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9249   -7.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1913   -8.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9236   -7.3096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4609   -8.8698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6135   -8.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0     0  0
  1  2  2  0     0  0
 11 10  1  0     0  0
 10  2  1  0     0  0
  9 11  2  0     0  0
  8  2  1  0     0  0
  4  3  2  0     0  0
  7  4  1  0     0  0
  4  5  1  0     0  0
  7  6  1  0     0  0
  7  8  1  0     0  0
M  END
> <ID>
CHEBI:27487

> <NAME>
3-(imidazol-5-yl)lactic acid

> <DEFINITION>
A 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1119; CHEBI:24774; CHEBI:5873

> <SYNONYM>
Imidazole lactic acid; Imidazole lactate; alpha-hydroxy-1H-imidazolepropanoic acid; 2-Hydroxy-3-[4-imidazolyl]-propanoate; 2-Hydroxy-3-(1H-imidazol-5-yl)-propanoic acid

> <IUPAC_NAME>
2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid

> <FORMULA>
C6H8N2O3

> <MASS>
156.140

> <MONOISOTOPIC_MASS>
156.05349

> <CHARGE>
0

> <SMILES>
C=1N=CNC1CC(C(=O)O)O

> <INCHI>
InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)

> <INCHIKEY>
ACZFBYCNAVEFLC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7795

> <CAS_REGISTRY_NUMBER>
30581-88-5

> <GMELIN_REGISTRY_NUMBER>
464711

> <REAXYS_REGISTRY_NUMBER>
7795

> <CHEMIDPLUS>
30581-88-5

> <KEGG_COMPOUND_ACCESSION>
C05568

> <PUBMED_CITATION>
13220477; 22770225; 6017775; 6333900

$$$$