CDK     1030232200

 21 24  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -0.7144   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    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
   -2.1434   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4290   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    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
   -2.8579   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3974   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -3.1894    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 
  2  4  1  0  0  0  0 
  5  3  1  0  0  0  0 
  4  6  1  0  0  0  0 
  7  5  1  0  0  0  0 
  8  5  1  0  0  0  0 
  5  9  1  6  0  0  0 
 10  7  1  0  0  0  0 
  7 11  1  1  0  0  0 
  8 12  1  6  0  0  0 
 13  8  1  0  0  0  0 
 14 10  1  0  0  0  0 
 10 15  1  1  0  0  0 
 14 16  1  1  0  0  0 
 14 17  1  0  0  0  0 
 15 18  1  0  0  0  0 
 19 17  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 12  1  6  0  0  0 
 13 14  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:208534

> <NAME>
Libertalide H

> <STAR>
2

> <IUPAC_NAME>
(1R,2R,4S,5S,10R,11R,14R)-1,14-dihydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one

> <FORMULA>
C16H24O5

> <MASS>
296.363

> <MONOISOTOPIC_MASS>
296.16237

> <CHARGE>
0

> <SMILES>
O=C1O[C@]2([C@]([C@@H]3[C@](O)(C[C@@](O)(C)CC3)[C@H]4[C@@H]2O4)(C)CC1)C

> <INCHI>
InChI=1S/C16H24O5/c1-13(18)6-4-9-14(2)7-5-10(17)21-15(14,3)11-12(20-11)16(9,19)8-13/h9,11-12,18-19H,4-8H2,1-3H3/t9-,11+,12-,13-,14-,15-,16-/m1/s1

> <INCHIKEY>
CBGRIGQKMAWNBD-HAAZRRINSA-N

$$$$