CDK     1030232201

 17 16  0  0  0  0  0  0  0  0999 V2000
    7.8594    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3034   -1.1270    0.0000 O   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
    6.1284   -1.1270    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
    2.8580   -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
    2.8580   -1.2375    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
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    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
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  1  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 15 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:216610

> <NAME>
Penicimonoterpene

> <STAR>
2

> <IUPAC_NAME>
(E)-8-acetyloxy-3-hydroxy-3,7-dimethyloct-6-enoic acid

> <FORMULA>
C12H20O5

> <MASS>
244.287

> <MONOISOTOPIC_MASS>
244.13107

> <CHARGE>
0

> <SMILES>
O=C(O)C[C@@](O)(CC/C=C(/COC(=O)C)\C)C

> <INCHI>
InChI=1S/C12H20O5/c1-9(8-17-10(2)13)5-4-6-12(3,16)7-11(14)15/h5,16H,4,6-8H2,1-3H3,(H,14,15)/b9-5+/t12-/m0/s1

> <INCHIKEY>
JOYLASSUVMVSGN-LHXVZLOVSA-N

$$$$