Ketcher 08092214222D 1   1.00000     0.00000     0

 18 20  0     1  0            999 V2000
   11.4002   -6.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092   -6.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9002   -7.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9002   -7.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5912   -6.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2093   -6.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5182   -7.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7092   -8.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0183   -6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8272   -6.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182   -7.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9002   -5.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9002   -5.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -5.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5912   -8.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9002   -5.6748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8272   -8.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0183   -5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  2  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  3  1  0     0  0
  6  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11  7  1  0     0  0
  1 12  1  0     0  0
  1 13  1  0     0  0
  2 14  1  1     0  0
  3 15  1  1     0  0
  6 16  1  6     0  0
  7 17  1  6     0  0
  9 18  2  0     0  0
M  END
> <ID>
CHEBI:192742

> <NAME>
capnellene

> <DEFINITION>
A sesquiterpene.

> <STAR>
2

> <SYNONYM>
delta-9(12)-capnellene; (-)-capnellene

> <IUPAC_NAME>
(3aS,3bS,6aS,7aS)-3,3,7a-trimethyl-4-methylidenedecahydro-1H-cyclopenta[a]pentalene

> <FORMULA>
C15H24

> <MASS>
204.357

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC(=C)[C@]1([H])[C@@]1([H])C(C)(C)CC[C@@]1(C)C2

> <INCHI>
InChI=1S/C15H24/c1-10-5-6-11-9-15(4)8-7-14(2,3)13(15)12(10)11/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m0/s1

> <INCHIKEY>
YZTNUNFLAAHBMK-ABHRYQDASA-N

> <CAS_REGISTRY_NUMBER>
68349-51-9

> <CHEMIDPLUS>
68349-51-9

> <KNAPSACK_ACCESSION>
C00021780

> <WIKIPEDIA_ACCESSION>
Capnellene

> <PUBMED_CITATION>
19663884; 20119991; 23822851; 35606558

$$$$