(2S)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate
  CDK    2/12/10,15:27

 16 16  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
    0.0000    0.8250    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
    1.4290   -0.8250    0.0000 C   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
    1.4290   -1.6500    0.0000 O   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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -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 N   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
   -1.4290   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13  1  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 15  2  0  0  0  0 
  4 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  1  0  0  0 
  9 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
M  CHG  1  10   1
M  CHG  1  12  -1
M  END
> <ID>
CHEBI:58125

> <NAME>
3-hydroxy-L-kynurenine zwitterion

> <DEFINITION>
Zwitterionic form of 3-hydroxy-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3

> <STAR>
3

> <SYNONYM>
3-hydroxy-L-kynurenine

> <IUPAC_NAME>
(2S)-4-(2-amino-3-hydroxyphenyl)-2-azaniumyl-4-oxobutanoate

> <FORMULA>
C10H12N2O4

> <MASS>
224.21330

> <MONOISOTOPIC_MASS>
224.07971

> <CHARGE>
0

> <SMILES>
Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O

> <INCHI>
InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1

> <INCHIKEY>
VCKPUUFAIGNJHC-LURJTMIESA-N

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