2-azaniumyl-4-sulfanylbutanoate
  CDK    2/12/10,15:27

  8  7  0  0  0  0  0  0  0  0999 V2000
    9.9144   -4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144   -3.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2000   -4.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2000   -5.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855   -4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6289   -4.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710   -4.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565   -4.2172    0.0000 S   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  0  0  0  0 
  3  5  1  0  0  0  0 
  6  1  1  0  0  0  0 
  7  5  1  0  0  0  0 
  8  7  1  0  0  0  0 
M  CHG  1   4   1
M  CHG  1   6  -1
M  END
> <ID>
CHEBI:58065

> <NAME>
homocysteine zwitterion

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

> <STAR>
3

> <SYNONYM>
2-ammonio-4-sulfanylbutanoate

> <IUPAC_NAME>
2-azaniumyl-4-sulfanylbutanoate

> <FORMULA>
C4H9NO2S

> <MASS>
135.18500

> <MONOISOTOPIC_MASS>
135.03540

> <CHARGE>
0

> <SMILES>
[NH3+]C(CCS)C([O-])=O

> <INCHI>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)

> <INCHIKEY>
FFFHZYDWPBMWHY-UHFFFAOYSA-N

$$$$