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ScientificNameLabel
9-epi-b-Caryophyllene
PHCD compound ID : 3117
Chemical Names :
9-epi-b-Caryophyllene
Molecular Formula : C15H24
Molecular Weight : 204.187801
More Details :
Names & Synonyms: (1R,4Z,9R)-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene , (1R,4Z,9R)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene , (1R,4Z,9R)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene , (1R,4Z,9R)-4,11,11-trimethyl-8-methylidene-bicyclo[7.2.0]undec-4-ene
Smiles: CC1=CCCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C
InChi : InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14+/m0/s1
InChi Key : InChIKey=NPNUFJAVOOONJE-ULKYWBSGSA-N
PubChem ID : 5498519
Rotatable bond count : 0 Rule of five : 1
Hydrogen bond acceptor count : 0 Ionization potential : 9.124573
Hydrogen bond donor count : 0 Electric dipole moment : 0.866
XLogP : 6.044 VDW volume : 238.010393
Molecular weight : 204.187801 HOMO-LUMO gap : 10.438000
Herb list :
Refrences & Litretures:
  
416.      Journal:'Food Chemistry'      Year:'2010'      Volume:'120'      Page:'765'      DOI:'10.1016/j.foodchem.2009.11.008'      Title:'Phytochemical composition of the essential oils from three Apiaceae species and their antibacterial effects on food-borne pathogens'
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