2-{[amino(iminiumyl)methyl]amino}ethane-1-sulfonate
  CDK    2/12/10,15:27

 10  9  0  0  0  0  0  0  0  0999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.7969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  9  7  2  0  0  0  0 
  9  8  1  0  0  0  0 
  9 10  2  0  0  0  0 
M  CHG  1   5   1
M  CHG  1   8  -1
M  END
> <ID>
CHEBI:58064

> <NAME>
taurocyamine zwitterion

> <DEFINITION>
Zwitterionic form of taurocyamine arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
taurocyamine

> <IUPAC_NAME>
2-{[amino(iminio)methyl]amino}ethanesulfonate

> <FORMULA>
C3H9N3O3S

> <MASS>
167.18700

> <MONOISOTOPIC_MASS>
167.03646

> <CHARGE>
0

> <SMILES>
NC(=[NH2+])NCCS([O-])(=O)=O

> <INCHI>
InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)

> <INCHIKEY>
JKLRIMRKZBSSED-UHFFFAOYSA-N

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