Marvin  05120811302D          

 16 16  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1  2  2  0  0  0  0
 15 10  1  0  0  0  0
  3 15  1  0  0  0  0
  2  3  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
 10  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 14  9  1  0  0  0  0
 10 11  2  0  0  0  0
 15 16  1  1  0  0  0
M  END
> <ID>
CHEBI:49263

> <NAME>
(S)-beta-bisabolene

> <DEFINITION>
A β-bisabolene which has (1S)-configuration.

> <STAR>
3

> <SYNONYM>
l-beta-bisabolene; beta-bisabolene; (S)-beta-bisabolene; (S)-1-methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene; (S)-(-)-6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene; (-)-beta-bisabolene

> <IUPAC_NAME>
(4S)-1-methyl-4-(5-methyl-1-methylenehex-4-en-1-yl)cyclohexene; (1S)-bisabola-4,7(11),10(15)-triene

> <FORMULA>
C15H24

> <MASS>
204.35106

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CCC(C)=CC1)C(=C)CCC=C(C)C

> <INCHI>
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m1/s1

> <INCHIKEY>
XZRVRYFILCSYSP-OAHLLOKOSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2044625

> <CAS_REGISTRY_NUMBER>
495-61-4

> <REAXYS_REGISTRY_NUMBER>
2044625

> <CHEMIDPLUS>
495-61-4

> <KEGG_COMPOUND_ACCESSION>
C16775

> <KNAPSACK_ACCESSION>
C00007242

> <NIST_CHEMISTRY_WEBBOOK>
495-61-4

> <PUBMED_CITATION>
18524777

$$$$