CDK     1030232202

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.5724    0.8250    0.0000 O   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
    4.2870   -0.4125    0.0000 O   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
    5.0014    0.0000    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
    2.8579   -1.2375    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
    5.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  2  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   -1.2375    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
    4.2870    1.2375    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
    1.4290   -1.2375    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
    6.4304    0.8250    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
    7.1449    1.2375    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 
  3  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
 10  6  1  0  0  0  0 
  8 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
  9 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 10 16  1  1  0  0  0 
 11 17  1  0  0  0  0 
 11 18  2  0  0  0  0 
 15 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:220264

> <NAME>
Asperolan

> <STAR>
2

> <IUPAC_NAME>
(3-hydroxy-2,4,6-trimethylphenyl) (E)-2,4-dimethylhex-2-enoate

> <FORMULA>
C17H24O3

> <MASS>
276.376

> <MONOISOTOPIC_MASS>
276.17254

> <CHARGE>
0

> <SMILES>
O=C(OC1=C(C(O)=C(C)C=C1C)C)/C(=C/[C@H](CC)C)/C

> <INCHI>
InChI=1S/C17H24O3/c1-7-10(2)8-13(5)17(19)20-16-12(4)9-11(3)15(18)14(16)6/h8-10,18H,7H2,1-6H3/b13-8+/t10-/m0/s1

> <INCHIKEY>
NMNQXZIFJKIZPG-XNFYSYIQSA-N

$$$$