Marvin  08170714062D          

 15 14  0  0  0  0            999 V2000
   -0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
M  END
> <ID>
CHEBI:10418

> <NAME>
trans-beta-farnesene

> <DEFINITION>
A β-farnesene in which the double bond at position 6-7 has E configuration. It is the major or sole alarm pheromone in most species of aphid.

> <STAR>
3

> <SYNONYM>
trans-beta-farnesene; trans-7,11-dimethyl-3-methylene-1,6,10-dodecatriene; beta-trans-farnesene; beta-Farnesene; (E)-beta-farnesene; (E)-beta-farnesene; (E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene; (6E)-7,11-dimethyl-3-methylene-1,6,10-dodecatriene

> <IUPAC_NAME>
(6E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene

> <FORMULA>
C15H24

> <MASS>
204.35106

> <MONOISOTOPIC_MASS>
204.18780

> <CHARGE>
0

> <SMILES>
CC(C)=CCC\C(C)=C\CCC(=C)C=C

> <INCHI>
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+

> <INCHIKEY>
JSNRRGGBADWTMC-NTCAYCPXSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1721510

> <CAS_REGISTRY_NUMBER>
18794-84-8

> <REAXYS_REGISTRY_NUMBER>
1721510

> <CHEMIDPLUS>
18794-84-8

> <KEGG_COMPOUND_ACCESSION>
C09666

> <KNAPSACK_ACCESSION>
C00003131

> <METACYC_ACCESSION>
CPD-8239

> <NIST_CHEMISTRY_WEBBOOK>
18794-84-8

> <AGRICOLA_CITATION>
IND23333888; IND81037384

> <PUBMED_CITATION>
12481088; 1495034; 15260221; 15586262; 17066793; 19328854; 22178597; 22427877

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