CDK     1030232200

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.7144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  1  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  7  4  1  0  0  0  0 
  8  4  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  2  0  0  0  0 
 12  6  1  0  0  0  0 
  7 13  1  1  0  0  0 
 14  7  1  0  0  0  0 
  8 15  1  6  0  0  0 
 10 16  2  0  0  0  0 
 12 17  1  1  0  0  0 
 14 18  1  6  0  0  0 
 14 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
  8 12  1  0  0  0  0 
 11 16  1  0  0  0  0 
 15 19  2  0  0  0  0 
M  END
> <ID>
CHEBI:208596

> <NAME>
Harzianumnone B

> <STAR>
2

> <IUPAC_NAME>
(1R,2R,4aS,9aR,10R)-1,2,8,10-tetrahydroxy-6-methyl-2,4a,9a,10-tetrahydro-1H-anthracen-9-one

> <FORMULA>
C15H16O5

> <MASS>
276.288

> <MONOISOTOPIC_MASS>
276.09977

> <CHARGE>
0

> <SMILES>
O=C1C2=C(O)C=C(C)C=C2[C@H](O)[C@@H]3[C@@H]1[C@@H](O)[C@H](O)C=C3

> <INCHI>
InChI=1S/C15H16O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h2-5,7,9,12-14,16-19H,1H3/t7-,9+,12+,13+,14-/m0/s1

> <INCHIKEY>
DCWFHKXKKWCTRD-ROCDMTIMSA-N

$$$$