CDK     1018121544

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.5035   -6.3243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8825   -5.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6785   -6.1910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6866   -5.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -6.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494   -5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8450   -7.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3240   -5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -4.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2990   -6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990   -7.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4077   -7.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6408   -7.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0282   -5.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7156   -6.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867   -4.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -6.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824   -6.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322   -5.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -4.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -7.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  1  0  0  0  0 
  3  5  1  6  0  0  0 
  6  3  1  0  0  0  0 
  7  1  1  0  0  0  0 
  8  4  2  0  0  0  0 
  9  2  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 10  2  0  0  0  0 
 12  5  2  0  0  0  0 
 13  7  1  0  0  0  0 
 14  8  1  0  0  0  0 
 15 11  1  0  0  0  0 
  2 16  1  1  0  0  0 
 17  5  1  0  0  0  0 
 18 10  1  0  0  0  0 
 19 14  1  0  0  0  0 
 14 20  1  6  0  0  0 
  1 21  1  6  0  0  0 
  6  9  1  0  0  0  0 
 19 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:69955

> <NAME>
rel-(1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene

> <DEFINITION>
A natural product found in Dilophus spiralis. 

> <STAR>
2

> <FORMULA>
C20H32

> <MASS>
272.46810

> <MONOISOTOPIC_MASS>
272.25040

> <CHARGE>
0

> <SMILES>
[H][C@@]12CCC(C)=CCC[C@@H](C)\C=C\[C@@]1(C)CC[C@H]2C(C)=C

> <INCHI>
InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,13,17-19H,1,6,8-10,12,14H2,2-5H3/b13-11+,16-7+/t17-,18+,19+,20+/m1/s1

> <INCHIKEY>
DQSHCYDPVQKJSC-IAGGUBJBSA-N

> <PUBMED_CITATION>
21190330

$$$$