Ketcher 08032011392D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   36.5747  -35.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5747  -36.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7197  -35.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8647  -35.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8647  -36.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8646  -38.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0098  -37.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0097  -38.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8645  -39.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0095  -40.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1548  -39.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1548  -36.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0094  -41.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7928  -39.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7656  -39.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5940  -39.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5170  -39.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9272  -38.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4297  -35.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4297  -37.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
  8  6  1  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
  7 12  1  0     0  0
 10 13  1  0     0  0
  9 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 16 18  1  0     0  0
  1 19  1  0     0  0
  2 20  1  0     0  0
 20 18  1  0     0  0
M  END
> <ID>
CHEBI:139494

> <NAME>
beta-pinacene

> <DEFINITION>
A diterpene that is cyclotetradeca-1,3,7,11-tetraene which is substituted by methyl groups at positions 1, 7, and 11, and by an isopropyl group at position 4 (the 1Z,3E,7E,11E isomer). It is a constituent of the essential oils from Pinus koraiensis and Pinus sibirica.

> <STAR>
3

> <SYNONYM>
Beta-pinacene; 1(14)E,2Z,6E,10E-14-isopropyl-3,7,11-trimethylcyclotetradeca-1(14),3,7,11-tetraene

> <IUPAC_NAME>
(1Z,3E,7E,11E)-4-isopropyl-1,7,11-trimethylcyclotetradeca-1,3,7,11-tetraene

> <FORMULA>
C20H32

> <MASS>
272.476

> <MONOISOTOPIC_MASS>
272.25040

> <CHARGE>
0

> <SMILES>
CC(C)C1=C/C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\1

> <INCHI>
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16H,6-7,9-10,13,15H2,1-5H3/b17-8+,18-12-,19-11+,20-14+

> <INCHIKEY>
UJUWZMUCEGGBOH-FAZZLAFVSA-N

> <PUBMED_CITATION>
28696553

$$$$