ISISHOST03240423042D 1   1.00000     0.00000  1349

 16 16  0     1  0            999 V2000
   15.6742  -14.3717    0.0000 C   0  0  1  0  0  0           0  0  0
   15.7612  -15.3603    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9919  -13.9674    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4160  -14.1102    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9919  -15.8723    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9954  -13.1878    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0672  -14.5663    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4160  -13.3237    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0023  -16.6622    0.0000 C   0  0  1  0  0  0           0  0  0
   14.3337  -15.2941    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3579  -12.7180    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6288  -12.7249    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7612  -17.1397    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2641  -17.1182    0.0000 R   0  0  0  0  0  0           0  0  0
   14.6022  -11.9625    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3783  -11.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  4  8  2  0     0  0
  5  9  1  0     0  0
  5 10  2  0     0  0
  6 11  2  0     0  0
  6 12  1  0     0  0
  9 13  1  1     0  0
  9 14  1  0     0  0
 11 15  1  0     0  0
 12 16  2  0     0  0
 15 16  1  0     0  0
M  END
> <ID>
CHEBI:10052

> <NAME>
Xaa-His

> <STAR>
2

> <SYNONYM>
Xaa-His

> <FORMULA>
C8H11N4O3R

> <MASS>
211.198

> <MONOISOTOPIC_MASS>
211.08312

> <CHARGE>
0

> <SMILES>
N[C@@H]([*])C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O

> <KEGG_COMPOUND_ACCESSION>
C01462

$$$$