Marvin  04250817192D          

 15 16  0  0  1  0            999 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
    0.0000    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
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6985    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  1  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  5  3  1  0  0  0  0
  9  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 14  1  1  0  0  0
 11 15  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <ID>
CHEBI:15772

> <NAME>
L-dopachrome

> <DEFINITION>
The L-enantiomer of dopachrome.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:13099; CHEBI:21281; CHEBI:6212

> <SYNONYM>
L-Dopachrome; 2-L-Carboxy-2,3-dihydroindole-5,6-quinone

> <IUPAC_NAME>
(2S)-5,6-dioxo-2,3,5,6-tetrahydro-1H-indole-2-carboxylic acid

> <FORMULA>
C9H7NO4

> <MASS>
193.15622

> <MONOISOTOPIC_MASS>
193.03751

> <CHARGE>
0

> <SMILES>
[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O

> <INCHI>
InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1

> <INCHIKEY>
VJNCICVKUHKIIV-LURJTMIESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5532979

> <KEGG_COMPOUND_ACCESSION>
C01693

$$$$