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ScientificNameLabel
trans-beta-Bergamotene
PHCD compound ID : 997
Chemical Names :
trans-beta-Bergamotene
Molecular Formula : C15H24
Molecular Weight : 204.187801
More Details :
Names & Synonyms: (1S,5S,6R)-6-methyl-2-methylene-6-(4-methylpent-3-enyl)norpinane , (1S,5S,6R)-6-methyl-4-methylene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane , (1S,5S,6R)-6-methyl-4-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane
Smiles: CC(=CCC[C@]1(C)[C@H]2CCC(=C)[C@@H]1C2)C
InChi : InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15+/m0/s1
InChi Key : InChIKey=DGZBGCMPRYFWFF-SOUVJXGZSA-N
PubChem ID : 12300069
Rotatable bond count : 3 Rule of five : 1
Hydrogen bond acceptor count : 0 Ionization potential : 9.200172
Hydrogen bond donor count : 0 Electric dipole moment : 1.297
XLogP : 6.149 VDW volume : 238.010393
Molecular weight : 204.187801 HOMO-LUMO gap : 10.465000
Herb list :
Refrences & Litretures:
  
98.      Journal:'Chemistry of Natural Compounds'      Year:'2008'      Volume:'44'      Page:'800'      DOI:''      Title:'ESSENTIAL OIL COMPOSITION OF Tripleurospermum disciforme FROM IRAN'
254.      Journal:'Journal of Essential Oil Research'      Year:'2011'      Volume:'23'      Page:'91'      DOI:'10.1080/10412905.2011.9700432'      Title:'Constituents of the Essential Oil from Hairy Roots and Plant Roots of Arnica montana L'
829.      Journal:'Czech Journal of Food Sciences'      Year:'2019'      Volume:'37'      Page:'81'      DOI:'10.17221/202/2017-CJFS'      Title:'Chemical composition, antimicrobial and insecticidal activities of the tunisian Citrus aurantium essential oils'
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