CDK     1030232201

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.8579   -0.4125    0.0000 O   0  0  0  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
    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  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -1.7224    0.0000 C   0  0  2  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
   -0.0231   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -3.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  2  0  0  0  0 
  4  6  2  0  0  0  0 
  7  4  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  7 13  1  6  0  0  0 
  9 14  2  0  0  0  0 
 10 15  1  0  0  0  0 
 10 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:210972

> <NAME>
Secobotrytriendiol

> <STAR>
2

> <IUPAC_NAME>
(E)-2-[(5S)-2-ethenyl-5-(hydroxymethyl)-3,3,5-trimethylcyclopenten-1-yl]but-2-en-1-ol

> <FORMULA>
C15H24O2

> <MASS>
236.355

> <MONOISOTOPIC_MASS>
236.17763

> <CHARGE>
0

> <SMILES>
OC/C(/C1=C(C=C)C(C)(C)C[C@@]1(CO)C)=C/C

> <INCHI>
InChI=1S/C15H24O2/c1-6-11(8-16)13-12(7-2)14(3,4)9-15(13,5)10-17/h6-7,16-17H,2,8-10H2,1,3-5H3/b11-6-/t15-/m1/s1

> <INCHIKEY>
BHNACKMCMDASDB-UJNBGNEJSA-N

$$$$