Mrv0541 10081417042D          

 20 20  0  0  1  0            999 V2000
    9.9062   -3.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -3.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8100   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -2.2772    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.3187   -4.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2388   -3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4938   -4.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -4.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5736   -3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2882   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027   -3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7171   -3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7171   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -3.1021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0027   -4.3395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2882   -4.7520    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   13.4316   -3.5146    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
  8  1  2  0  0  0  0
  6  2  1  0  0  0  0
  3  6  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  7 12  2  0  0  0  0
  9  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  1  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   6   1  17  -1
M  END
> <ID>
CHEBI:82693

> <NAME>
2-[(3S)-3-carboxylato-3-(methylammonio)propyl]-L-histidine residue

> <DEFINITION>
A zwitterionic group obtained by transfer of a proton from the amino to the carboxy group of 2-[(3S)-3-carboxy-3-(methylamino)propyl]-L-histidine residue; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
2-[(3S)-3-carboxy-3-(methylamino)propyl]-L-histidine zwitterionic residue; 2-((3S)-3-carboxy-3-(methylamino)propyl)-L-histidine residue

> <FORMULA>
C11H16N4O3

> <MASS>
252.26970

> <MONOISOTOPIC_MASS>
252.12224

> <CHARGE>
0

> <SMILES>
C[NH2+][C@@H](CCc1nc(C[C@H](N-*)C(-*)=O)c[nH]1)C([O-])=O

> <METACYC_ACCESSION>
2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L-

$$$$