(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate
  CDK    2/12/10,15:27

 13 12  0  0  0  0  0  0  0  0999 V2000
   11.4349   -5.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4349   -4.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204   -5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204   -6.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479   -5.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624   -5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0059   -5.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769   -5.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2914   -5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1494   -5.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190   -5.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -6.3349    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 
 11  5  1  0  0  0  0 
 12 11  1  0  0  0  0 
 13 11  2  0  0  0  0 
M  CHG  1   4   1
M  CHG  1  10  -1
M  END
> <ID>
CHEBI:58148

> <NAME>
L-homocitrulline zwitterion

> <DEFINITION>
An amino acid zwitterion of L-homocitrulline arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
L-homocitrulline; homocitrulline

> <IUPAC_NAME>
(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate

> <FORMULA>
C7H15N3O3

> <MASS>
189.21230

> <MONOISOTOPIC_MASS>
189.11134

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1

> <INCHIKEY>
XIGSAGMEBXLVJJ-YFKPBYRVSA-N

> <METACYC_ACCESSION>
CPD-161

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