Marvin  09181215162D          

 15 15  0  0  0  0            999 V2000
    0.3029    4.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    2.9307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4116    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116    2.1057    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1260    3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    2.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    3.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    4.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    0.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
 14  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10  9  2  0  0  0  0
 14 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <ID>
CHEBI:68431

> <NAME>
topaquinone zwitterion

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

> <STAR>
3

> <SYNONYM>
topaquinone

> <IUPAC_NAME>
2-azaniumyl-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate

> <FORMULA>
C9H9NO5

> <MASS>
211.17150

> <MONOISOTOPIC_MASS>
211.04807

> <CHARGE>
0

> <SMILES>
[NH3+]C(CC1=CC(=O)C(O)=CC1=O)C([O-])=O

> <INCHI>
InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)

> <INCHIKEY>
AGMJSPIGDFKRRO-UHFFFAOYSA-N

$$$$