14285022
  CDK     0602212312

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.9953   -1.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -1.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    1.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    1.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761    0.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -1.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8636    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0 
  2 12  2  0  0  0  0 
  3 13  2  0  0  0  0 
  4 17  1  0  0  0  0 
  5 20  1  0  0  0  0 
  5 23  1  0  0  0  0 
  6 18  1  0  0  0  0 
  7 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 12  1  0  0  0  0 
  8 14  2  0  0  0  0 
  9 13  1  0  0  0  0 
  9 16  2  0  0  0  0 
 10 11  2  0  0  0  0 
 10 13  1  0  0  0  0 
 10 17  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 18  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 19  2  0  0  0  0 
 15 22  1  0  0  0  0 
 16 19  1  0  0  0  0 
 17 20  2  0  0  0  0 
 18 21  2  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:175051

> <NAME>
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone

> <STAR>
2

> <IUPAC_NAME>
1,3,5,8-tetrahydroxy-6-methoxy-2-methylanthracene-9,10-dione

> <FORMULA>
C16H12O7

> <MASS>
316.265

> <MONOISOTOPIC_MASS>
316.05830

> <CHARGE>
0

> <SMILES>
OC1=C2C(C(=O)C3=C(C2=O)C(O)=CC(OC)=C3O)=CC(O)=C1C

> <INCHI>
InChI=1S/C16H12O7/c1-5-7(17)3-6-10(13(5)19)16(22)11-8(18)4-9(23-2)15(21)12(11)14(6)20/h3-4,17-19,21H,1-2H3

> <INCHIKEY>
WYAGLAMLQQEAEL-UHFFFAOYSA-N

$$$$