Ketcher 10121615012D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
   16.2537  -10.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3701  -11.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8717  -10.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5337   -9.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7216   -8.8174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6500  -10.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5218  -10.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7900  -10.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6971   -9.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2114   -9.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3817  -10.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522  -11.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0     0  0
  2 11  2  0     0  0
  3  8  1  0     0  0
  3 10  1  0     0  0
  3 12  1  0     0  0
  7  4  1  0     0  0
  5  9  1  0     0  0
  5 10  2  0     0  0
  6  7  1  0     0  0
  6  8  1  0     0  0
  7 11  1  0     0  0
  8  9  2  0     0  0
M  CHG  2   1  -1   4   1
M  END
> <ID>
CHEBI:133609

> <NAME>
3-methylhistidine zwitterion

> <DEFINITION>
An α-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-methylhistidine; major species at pH 7.3.

> <STAR>
3

> <IUPAC_NAME>
2-azaniumyl-3-(1-methyl-1H-imidazol-5-yl)propanoate

> <FORMULA>
C7H11N3O2

> <MASS>
169.181

> <MONOISOTOPIC_MASS>
169.08513

> <CHARGE>
0

> <SMILES>
[O-]C(=O)C([NH3+])CC=1N(C=NC1)C

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

> <INCHIKEY>
JDHILDINMRGULE-UHFFFAOYSA-N

$$$$