Mrv0541 05081414152D          

 14 14  0  0  0  0            999 V2000
   -0.5273    1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872    1.3060    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9562    0.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    1.7185    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9016    1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    1.3060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3306    1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    1.3060    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3306    2.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    0.4810    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  1  0  0  0
M  CHG  4   6   1   8  -1  12  -1  14   1
M  END
> <ID>
CHEBI:77848

> <NAME>
3-(3,4-dihydroxypyridinium-1-yl)-L-alanine zwitterion

> <DEFINITION>
An aromatic amino-acid zwitterion arising from deprotonation of the carboxy and 3-hydroxy groups asell as protonation of the amino group of the cationic 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.).

> <STAR>
3

> <SYNONYM>
3-(3,4-dihydroxypyridin-1-yl)-L-alanine

> <IUPAC_NAME>
(2S)-2-azaniumyl-3-(4-hydroxy-3-oxidopyridinium-1-yl)propanoate

> <FORMULA>
C8H10N2O4

> <MASS>
198.17600

> <MONOISOTOPIC_MASS>
198.06406

> <CHARGE>
0

> <SMILES>
[NH3+][C@@H](C[n+]1ccc(O)c([O-])c1)C([O-])=O

> <INCHI>
InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5H,3,9H2,(H2,12,13,14)/t5-/m0/s1

> <INCHIKEY>
PWDJFVLCTVHYOX-YFKPBYRVSA-N

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