ChEBI


 11 12  0  0  0  0  0  0  0  0  1 V2000
    9.8848   -4.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6828   -5.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8848   -6.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528   -6.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318   -6.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3318   -4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4528   -4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118   -4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118   -6.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0318   -5.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3028   -7.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
  9  8  2  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
 11  3  1  0  0  0  0
  6  7  2  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <ID>
CHEBI:17828

> <NAME>
2,3-dihydroxyindole

> <STAR>
3

> <SECONDARY_ID>
CHEBI:886; CHEBI:11429; CHEBI:19322

> <SYNONYM>
Dihydroxyindole; 2,3-dihydroxyindole; 2,3-Dihydroxyindole

> <IUPAC_NAME>
1H-indole-2,3-diol

> <FORMULA>
C8H7NO2

> <MASS>
149.14672

> <MONOISOTOPIC_MASS>
149.04768

> <CHARGE>
0

> <SMILES>
Oc1[nH]c2ccccc2c1O

> <INCHI>
InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H

> <INCHIKEY>
PGNRLPTYNKQQDY-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C02775

$$$$