Mrv0541 01091415352D          

 21 23  0  0  0  0            999 V2000
    6.2236    0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9372   -0.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9354    1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    0.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626   -0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3649    1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0824    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0808    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7931   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5053    0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3649    2.1025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3620   -1.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2225   -0.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9330    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462    2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1  2  2  0  0  0  0
  8 15  2  0  0  0  0
  5  8  1  0  0  0  0
  7 16  2  0  0  0  0
  6  7  1  0  0  0  0
  2 17  1  0  0  0  0
  7 10  1  0  0  0  0
 12 18  1  0  0  0  0
  9  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  4  2  0  0  0  0
 19 20  1  0  0  0  0
  4  1  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <ID>
CHEBI:69531

> <NAME>
rubianthraquinone

> <DEFINITION>
A member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by hydroxy groups at positions 3 and 6, a methoxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis.

> <STAR>
3

> <IUPAC_NAME>
3,6-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione

> <FORMULA>
C16H12O5

> <MASS>
284.26350

> <MONOISOTOPIC_MASS>
284.06847

> <CHARGE>
0

> <SMILES>
COc1c(C)c(O)cc2C(=O)c3cc(O)ccc3C(=O)c12

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

> <INCHIKEY>
FDRWSVGPMGRFGX-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
9422642

> <PUBMED_CITATION>
12808242; 21973054

$$$$