CDK     1030232200

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.5724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  2  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
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   0  0  1  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
    5.0014   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1435   -2.4751    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
    3.5724   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.4125    0.0000 C   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
    7.1449   -0.4125    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  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  7  4  1  0  0  0  0 
  4  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
 10  5  1  0  0  0  0 
  6 11  2  0  0  0  0 
  7 12  1  6  0  0  0 
 13  8  1  0  0  0  0 
  9 14  1  0  0  0  0 
  9 15  2  0  0  0  0 
 10 16  1  1  0  0  0 
 11 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 13 20  1  6  0  0  0 
 17 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
  7 10  1  0  0  0  0 
 11 15  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:205645

> <NAME>
Biatriosporin H

> <STAR>
2

> <IUPAC_NAME>
(3S,4aS,10R,10aR)-9,10-dihydroxy-3,7-dimethoxy-3-methyl-4,4a,10,10a-tetrahydro-1H-benzo[g]isochromen-5-one

> <FORMULA>
C16H20O6

> <MASS>
308.330

> <MONOISOTOPIC_MASS>
308.12599

> <CHARGE>
0

> <SMILES>
O=C1C2=C(C(O)=CC(=C2)OC)[C@H](O)[C@@H]3[C@@H]1C[C@](OC)(C)OC3

> <INCHI>
InChI=1S/C16H20O6/c1-16(21-3)6-10-11(7-22-16)15(19)13-9(14(10)18)4-8(20-2)5-12(13)17/h4-5,10-11,15,17,19H,6-7H2,1-3H3/t10-,11-,15+,16-/m0/s1

> <INCHIKEY>
JSVRKOTVDFJIKS-QMMBQJITSA-N

$$$$