CDK     1030232203

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.5738   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2883    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2883    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9015    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1449    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5658    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7454    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    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
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  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
    1.4290   -0.4125    0.0000 C   0  0  0  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
    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  0  0  0  0 
  3  5  2  0  0  0  0 
  4  6  1  6  0  0  0 
  7  4  1  0  0  0  0 
  5  8  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10  6  1  0  0  0  0 
  7 11  1  1  0  0  0 
  8 12  2  0  0  0  0 
  9 13  1  6  0  0  0 
 10 14  1  0  0  0  0 
 10 15  1  1  0  0  0 
 14 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  7  9  1  0  0  0  0 
 11 14  2  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:223591

> <NAME>
Penostatin C

> <STAR>
2

> <IUPAC_NAME>
(3S,4aR,9aS,9bS)-2-methyl-3-[(E)-non-1-enyl]-4a,9,9a,9b-tetrahydro-3H-cyclopenta[]chromen-5-one

> <FORMULA>
C22H30O2

> <MASS>
326.480

> <MONOISOTOPIC_MASS>
326.22458

> <CHARGE>
0

> <SMILES>
O=C1C=C2C=CC[C@H]2[C@H]3[C@H]1O[C@H](C(C)=C3)/C=C/CCCCCCC

> <INCHI>
InChI=1S/C22H30O2/c1-3-4-5-6-7-8-9-13-21-16(2)14-19-18-12-10-11-17(18)15-20(23)22(19)24-21/h9-11,13-15,18-19,21-22H,3-8,12H2,1-2H3/b13-9+/t18-,19+,21+,22-/m1/s1

> <INCHIKEY>
HWLGMVWNJRZMKV-MHNZBMDGSA-N

$$$$