Marvin  07171216352D          

 18 18  0  0  1  0            999 V2000
   12.9948   -4.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   -3.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2803   -4.9695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2803   -5.7945    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7080   -4.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4225   -4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5658   -4.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1370   -4.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8515   -4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7093   -4.9695    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2791   -4.5570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5037   -4.8388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2507   -3.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658   -5.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936   -4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9936   -5.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 12 16  1  6  0  0  0
 11 17  1  1  0  0  0
 17  5  1  0  0  0  0
 17 18  2  0  0  0  0
M  CHG  2   4   1  10  -1
M  END
> <ID>
CHEBI:58499

> <NAME>
L-pyrrolysine zwitterion

> <DEFINITION>
Zwitterionic form of L-pyrrolysine.

> <STAR>
3

> <SYNONYM>
L-pyrrolysine

> <IUPAC_NAME>
(2S)-2-azaniumyl-6-({[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}amino)hexanoate

> <FORMULA>
C12H21N3O3

> <MASS>
255.31340

> <MONOISOTOPIC_MASS>
255.15829

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1

> <INCHIKEY>
ZFOMKMMPBOQKMC-KXUCPTDWSA-N

$$$$