11 11  0  0  1  0  0  0  0  0999 V2000
   21.2900  -16.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3867  -15.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7521  -16.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3540  -17.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2900  -18.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7530  -18.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3867  -19.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6233  -19.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0274  -19.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7357  -18.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1397  -18.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0     0  0
  1  5  2  0     0  0
  4  6  1  0     0  0
  2  3  1  0     0  0
  5  7  1  0     0  0
  1  2  1  0     0  0
  6  7  1  0     0  0
  6  8  1  1     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
M  END
> <ID>
CHEBI:80847

> <NAME>
Ectocarpen

> <STAR>
2

> <FORMULA>
C11H16

> <MASS>
148.24470

> <MONOISOTOPIC_MASS>
148.12520

> <CHARGE>
0

> <SMILES>
CC\C=C/[C@H]1CC=CCC=C1

> <INCHI>
InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3-/t11-/m0/s1

> <INCHIKEY>
KIFXGGYCNMHCSX-DZHRUPLWSA-N

> <CAS_REGISTRY_NUMBER>
33156-93-3

> <KEGG_COMPOUND_ACCESSION>
C16993

> <KNAPSACK_ACCESSION>
C00000248

$$$$