(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate
  CDK    2/12/10,15:26

 14 14  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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0 
 12  2  1  0  0  0  0 
 10  3  1  0  0  0  0 
  4  3  1  0  0  0  0 
  1  5  1  0  0  0  0 
  5  3  2  0  0  0  0 
  2 13  1  0  0  0  0 
 13  4  2  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
 11  6  1  0  0  0  0 
  8  9  1  1  0  0  0 
  8 10  1  0  0  0  0 
 13 14  1  0  0  0  0 
M  CHG  1   9   1
M  CHG  1  11  -1
M  END
> <ID>
CHEBI:57504

> <NAME>
L-dopa zwitterion

> <DEFINITION>
An amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of L-dopa. Major microspecies at pH 7.3.

> <STAR>
3

> <SYNONYM>
L-dopa; (2S)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate

> <IUPAC_NAME>
(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate

> <FORMULA>
C9H11NO4

> <MASS>
197.18790

> <MONOISOTOPIC_MASS>
197.06881

> <CHARGE>
0

> <SMILES>
[NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O

> <INCHI>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

> <INCHIKEY>
WTDRDQBEARUVNC-LURJTMIESA-N

> <GMELIN_REGISTRY_NUMBER>
487331

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