Marvin  01041113532D          

 14 15  0  0  0  0            999 V2000
   -1.7679    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -0.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2688    0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <ID>
CHEBI:60872

> <NAME>
leucodopachrome

> <DEFINITION>
Indoline substituted with hydroxy groups at C-5 and -6 and a carboxy group at C-2, and with S stereochemistry at C-2.

> <STAR>
3

> <SYNONYM>
Leukodopachrome; Leucodopachrome; L-2-carboxy-2,3-dihydro-5,6-dihydroxyindole; cyclodopa; cyclo-Dopa; (S)-5,6-dihydroxyindoline-2-carboxylic acid; (S)-2-carboxy-5,6-dihydroxyindoline

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

> <FORMULA>
C9H9NO4

> <MASS>
195.17210

> <MONOISOTOPIC_MASS>
195.05316

> <CHARGE>
0

> <SMILES>
OC(=O)[C@@H]1Cc2cc(O)c(O)cc2N1

> <INCHI>
InChI=1S/C9H9NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10-12H,1H2,(H,13,14)/t6-/m0/s1

> <INCHIKEY>
JDWYRSDDJVCWPB-LURJTMIESA-N

> <BEILSTEIN_REGISTRY_NUMBER>
480086

> <CAS_REGISTRY_NUMBER>
18766-67-1

> <CHEMIDPLUS>
18766-67-1

> <KEGG_COMPOUND_ACCESSION>
C05604

> <PUBMED_CITATION>
11987411

$$$$