CDK     1030232203

 29 31  0  0  0  0  0  0  0  0999 V2000
   -0.8470   -3.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -3.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -4.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511   -3.1226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1572   -4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -2.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -3.4971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7405   -4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -3.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   -1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -1.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1905   -1.7224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -3.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5253   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  2  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
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    0.3020    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 
  4  6  1  0  0  0  0 
  7  4  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  2  3  0  0  0 
  6 10  1  0  0  0  0 
  7 11  1  6  0  0  0 
  9 12  1  0  0  0  0 
 10 13  2  0  0  0  0 
 14 11  1  0  0  0  0 
 15 12  1  1  0  0  0 
 14 16  1  0  0  0  0 
 14 17  1  1  0  0  0 
 18 15  1  0  0  0  0 
 16 19  1  0  0  0  0 
 18 20  1  6  0  0  0 
 21 18  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  1  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 26 29  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:225277

> <NAME>
Drophiobolin A

> <STAR>
2

> <IUPAC_NAME>
(1R,3S,7R,11R,12S)-12-hydroxy-12-[(2S)-6-hydroxy-6-methylheptan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde

> <FORMULA>
C25H38O4

> <MASS>
402.575

> <MONOISOTOPIC_MASS>
402.27701

> <CHARGE>
0

> <SMILES>
O=C1C=C(C)[C@@H]2[C@@H]1C(=CC[C@H]3[C@@](O)([C@H](CCCC(O)(C)C)C)CC[C@@]3(C2)C)C=O

> <INCHI>
InChI=1S/C25H38O4/c1-16-13-20(27)22-18(15-26)8-9-21-24(5,14-19(16)22)11-12-25(21,29)17(2)7-6-10-23(3,4)28/h8,13,15,17,19,21-22,28-29H,6-7,9-12,14H2,1-5H3/t17-,19+,21+,22-,24+,25-/m0/s1

> <INCHIKEY>
PQLLTQKWIQPVMI-JKSFWQDBSA-N

$$$$