ISISHOST03240423232D 1   1.00000     0.00000  8786

 16 17  0     1  0            999 V2000
   -0.2724   -0.1034    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2690    0.7276    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4448   -0.5172    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9828   -0.5172    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2793   -0.9276    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9828    1.1414    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4517    1.1414    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1655   -0.1103    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -0.1034    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9828   -1.3448    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000    0.7276    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1690    0.7207    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8793   -0.5207    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4172    1.1448    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5966   -0.1069    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8793   -1.3483    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  1  5  1  6     0  0
  2  6  2  0     0  0
  2  7  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  4 10  1  6     0  0
  6 11  1  0     0  0
  7 12  1  0     0  0
  8 13  2  0     0  0
 11 14  2  0     0  0
 13 15  1  0     0  0
 13 16  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
M  END
> <ID>
CHEBI:10339

> <NAME>
alpha-Vetivone

> <STAR>
2

> <SYNONYM>
alpha-Vetivone

> <FORMULA>
C15H22O

> <MASS>
218.335

> <MONOISOTOPIC_MASS>
218.16707

> <CHARGE>
0

> <SMILES>
C[C@@H]1CC(=O)C=C2CCC(C[C@@]12C)=C(C)C

> <INCHI>
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1

> <INCHIKEY>
NIIPDXITZPFFTE-ABAIWWIYSA-N

> <CAS_REGISTRY_NUMBER>
15764-04-2

> <KEGG_COMPOUND_ACCESSION>
C09744

> <KNAPSACK_ACCESSION>
C00003198

$$$$