Marvin  11161211132D          

 12 12  0  0  0  0            999 V2000
   11.8646   -5.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1356   -6.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493   -5.6182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254   -4.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   -5.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069   -5.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9303   -4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045   -4.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1452   -5.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357   -5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0232   -4.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441   -4.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5  6  1  0  0  0  0
 10  9  1  0  0  0  0
  6  7  2  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <ID>
CHEBI:70960

> <NAME>
alpha-methylhistidine

> <DEFINITION>
A non-proteinogenic α-amino acid that is histidine in which the methyl group is located at the Cα-position.

> <STAR>
3

> <SYNONYM>
2-amino-3-(1H-imidazol-5-yl)-2-methylpropanoic acid

> <IUPAC_NAME>
alpha-methylhistidine

> <FORMULA>
C7H11N3O2

> <MASS>
169.18110

> <MONOISOTOPIC_MASS>
169.08513

> <CHARGE>
0

> <SMILES>
CC(N)(Cc1cnc[nH]1)C(O)=O

> <INCHI>
InChI=1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)

> <INCHIKEY>
HRRYYCWYCMJNGA-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
957971

> <PUBMED_CITATION>
14216610; 22770225; 24384130; 2446370; 3997848; 4026995

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