CDK     1030232200

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.4508   -2.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552   -1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045   -0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3583   -1.0552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0853    0.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -1.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -0.2313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2988    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941   -3.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.2775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3261   -0.3356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4656    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6586    0.8205    0.0000 C   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
    2.1434    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  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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.3645    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  0  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 
 20 18  1  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  1  1  0  0  0 
 21 23  2  0  0  0  0 
 24 23  1  0  0  0  0 
 24 25  1  6  0  0  0 
 24 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  1  0  0  0 
M  END
> <ID>
CHEBI:206084

> <NAME>
Ophiobolin Q

> <STAR>
2

> <IUPAC_NAME>
(1R,3S,7R,8E,11S,12R)-12-[(Z,2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde

> <FORMULA>
C25H36O4

> <MASS>
400.559

> <MONOISOTOPIC_MASS>
400.26136

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C25H36O4/c1-15(6-9-22(28)24(3,4)29)18-10-11-25(5)13-19-16(2)12-21(27)23(19)17(14-26)7-8-20(18)25/h6-7,9,12,14-15,18-20,22-23,28-29H,8,10-11,13H2,1-5H3/b9-6-,17-7-/t15-,18+,19+,20-,22-,23-,25+/m0/s1

> <INCHIKEY>
ZCYAUPOUCSSQGA-WBBAMFPJSA-N

$$$$