(2S)-2-azaniumyl-4-{[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl}butanoate
  CDK    2/12/10,15:27

 14 13  0  0  0  0  0  0  0  0999 V2000
   12.9390   -7.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2245   -7.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9390   -6.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2245   -8.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0811   -7.2327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7956   -7.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6534   -7.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5101   -7.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3667   -7.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -7.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522   -6.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377   -7.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377   -8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233   -7.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  2  0  0  0  0 
  2  4  1  1  0  0  0 
  5  6  1  0  0  0  0 
  7  1  1  0  0  0  0 
  8  6  1  0  0  0  0 
  8  2  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10  9  1  0  0  0  0 
 10 11  1  1  0  0  0 
 13 12  2  0  0  0  0 
 14 12  1  0  0  0  0 
 10 12  1  0  0  0  0 
M  CHG  1   4   1
M  CHG  1   7  -1
M  CHG  1  11   1
M  CHG  1  14  -1
M  END
> <ID>
CHEBI:58161

> <NAME>
L-cystathionine dizwitterion

> <DEFINITION>
Dizwitterionic form of L-cystathionine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
L-cystathionine zwitterion; L,L-cystathionine

> <IUPAC_NAME>
(2R)-2-azaniumyl-4-{[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl}butanoate

> <FORMULA>
C7H14N2O4S

> <MASS>
222.26200

> <MONOISOTOPIC_MASS>
222.06743

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

> <INCHIKEY>
ILRYLPWNYFXEMH-WHFBIAKZSA-N

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