CDK     1028232200

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.4811   -1.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -1.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6223   -0.4368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6157   -1.3286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4430   -0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522    0.2173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1661   -0.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645    0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510    0.9493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6025    1.2964    0.0000 C   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
    6.9807    1.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  1  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
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    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  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
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  6  0  0  0 
  5  3  1  0  0  0  0 
  6  4  1  0  0  0  0 
  4  7  1  0  0  0  0 
  8  4  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  1  0  0  0 
  6 11  1  0  0  0  0 
  6 12  1  6  0  0  0 
  7 13  1  0  0  0  0 
 14  8  1  0  0  0  0 
 11 15  2  0  0  0  0 
 12 16  2  0  0  0  0 
 14 17  1  1  0  0  0 
 18 16  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  1  6  0  0  0 
 21 19  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  6  0  0  0 
 22 24  1  0  0  0  0 
  5  7  1  0  0  0  0 
  8  9  1  6  0  0  0 
 14 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:197548

> <NAME>
Spiroleptosphol B

> <STAR>
2

> <IUPAC_NAME>
(1S,2R,5R,6R,8R)-2-[(E,3R,5R)-3,5-dimethylhept-1-enyl]-5,11-dihydroxy-8-methyl-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-10-one

> <FORMULA>
C19H28O5

> <MASS>
336.428

> <MONOISOTOPIC_MASS>
336.19367

> <CHARGE>
0

> <SMILES>
O=C1O[C@]2(O[C@@H]3[C@]1([C@@H](C=C[C@H]3O)/C=C/[C@@H](C[C@@H](CC)C)C)C2O)C

> <INCHI>
InChI=1S/C19H28O5/c1-5-11(2)10-12(3)6-7-13-8-9-14(20)15-19(13)16(21)18(4,23-15)24-17(19)22/h6-9,11-16,20-21H,5,10H2,1-4H3/b7-6+/t11-,12+,13-,14-,15+,16?,18-,19-/m1/s1

> <INCHIKEY>
KMJIBJZHUZVXRL-GIDIXUSBSA-N

$$$$