CDK     1028232201

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.5254    1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894    1.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6338    1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424    2.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -0.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    0.4522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0749    3.0783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9964   -0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    2.9322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9629    3.8957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2767    3.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    2.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    4.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    5.0126    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 
  4  7  1  6  0  0  0 
  4  8  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
 11  5  1  0  0  0  0 
 12  6  1  1  0  0  0 
  8 13  1  0  0  0  0 
 14 10  1  0  0  0  0 
 15 12  1  0  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  6  0  0  0 
 15 18  1  6  0  0  0 
 15 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 13  1  1  0  0  0 
 12 14  1  0  0  0  0 
 16 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:198221

> <NAME>
Guignardone B

> <STAR>
2

> <IUPAC_NAME>
(1S,4R,7R,8S,12R)-12-hydroxy-7-(2-hydroxypropan-2-yl)-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

> <FORMULA>
C17H24O5

> <MASS>
308.374

> <MONOISOTOPIC_MASS>
308.16237

> <CHARGE>
0

> <SMILES>
O=C1C2=C(O[C@@]3(CC[C@H]([C@@H]3C2)C(O)(C)C)C)[C@@H]4C[C@@]1(O)CO4

> <INCHI>
InChI=1S/C17H24O5/c1-15(2,19)10-4-5-16(3)11(10)6-9-13(22-16)12-7-17(20,8-21-12)14(9)18/h10-12,19-20H,4-8H2,1-3H3/t10-,11+,12+,16-,17-/m1/s1

> <INCHIKEY>
PBDZWPWWXYHYII-PRNVEUERSA-N

$$$$