CDK     1030232200

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.3310   -1.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -1.4045    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
    4.1636   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.0770    0.0000 C   0  0  1  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
    3.7831    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    0.9850    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
    5.1808    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    1.7919    0.0000 C   0  0  0  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
    5.5239    2.0469    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 
  3  6  1  0  0  0  0 
  7  4  1  0  0  0  0 
  4  8  1  1  0  0  0 
  7  9  1  6  0  0  0 
  8 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
  5  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:207440

> <NAME>
Phomapentenone A

> <STAR>
2

> <IUPAC_NAME>
(4R,5R)-5-(1-hydroxybutyl)-4-(2-hydroxybutyl)-2-methylcyclopent-2-en-1-one

> <FORMULA>
C14H24O3

> <MASS>
240.343

> <MONOISOTOPIC_MASS>
240.17254

> <CHARGE>
0

> <SMILES>
O=C1C(=C[C@H]([C@@H]1C(O)CCC)CC(O)CC)C

> <INCHI>
InChI=1S/C14H24O3/c1-4-6-12(16)13-10(8-11(15)5-2)7-9(3)14(13)17/h7,10-13,15-16H,4-6,8H2,1-3H3/t10-,11?,12?,13+/m0/s1

> <INCHIKEY>
LPDQFFNVQREPBA-YWPUVAFDSA-N

$$$$