Marvin  09120811422D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5  4  2  0  0  0  0
 11  5  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:50599

> <NAME>
N(tele)-methyl-L-histidine

> <DEFINITION>
A L-histidine derivative in which the methyl group is at Nτ-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:18846; CHEBI:50597

> <SYNONYM>
Pi-methylhistidine; 1-methylhistidine; (2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid

> <IUPAC_NAME>
1-methyl-L-histidine

> <FORMULA>
C7H11N3O2

> <MASS>
169.18126

> <MONOISOTOPIC_MASS>
169.08513

> <CHARGE>
0

> <SMILES>
Cn1cnc(C[C@H](N)C(O)=O)c1

> <INCHI>
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

> <INCHIKEY>
BRMWTNUJHUMWMS-LURJTMIESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
9727

> <CAS_REGISTRY_NUMBER>
332-80-9

> <GMELIN_REGISTRY_NUMBER>
1320034

> <REAXYS_REGISTRY_NUMBER>
9727

> <CHEMIDPLUS>
332-80-9

> <PUBMED_CITATION>
14363188; 22777757; 23452466; 23980697; 24164354; 24681531; 24783928

$$$$