Marvin  03280812262D          

 21 23  0  0  0  0            999 V2000
    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
    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
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  1  1  0  0  0  0
  2  9  2  0  0  0  0
  3  1  1  0  0  0  0
  7  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 16  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  2  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  2  0  0  0  0
 15  7  1  0  0  0  0
  9 14  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 13  2  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <ID>
CHEBI:16200

> <NAME>
questin

> <DEFINITION>
A dihydroxyanthraquinone that is 1,6-dihyroxy-9,10-anthraquinone which is substituted by a methyl group at position 3 and a methoxy group at position 8.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8706; CHEBI:14997; CHEBI:26486

> <SYNONYM>
Questin; emodin-8-methyl ether; 3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione; 1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone; 1,6-dihydroxy-3-methyl-8-(methyloxy)anthracene-9,10-dione

> <IUPAC_NAME>
1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione

> <FORMULA>
C16H12O5

> <MASS>
284.26348

> <MONOISOTOPIC_MASS>
284.06847

> <CHARGE>
0

> <SMILES>
COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12

> <INCHI>
InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3

> <INCHIKEY>
UUNPIWCQMVNINR-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2061188

> <CAS_REGISTRY_NUMBER>
3774-64-9

> <CHEMIDPLUS>
3774-64-9

> <KEGG_COMPOUND_ACCESSION>
C01448

> <KNAPSACK_ACCESSION>
C00000570

$$$$