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(3E)-Cembrene A
PHCD compound ID : 1802
Chemical Names :
(3E)-Cembrene A
Molecular Formula : C20H32
Molecular Weight : 272.250401
More Details :
Names & Synonyms: (1Z,3E,6E,10E,14R)-14-isopropyl-3,7,11-trimethyl-cyclotetradeca-1,3,6,10-tetraene , (1Z,3E,6E,10E,14R)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene , (1Z,3E,6E,10E,14R)-3,7,11-trimethyl-14-propan-2-yl-cyclotetradeca-1,3,6,10-tetraene
Smiles: C/C/1=C\CC/C(=C/C/C=C(/C=C\[C@H](CC1)C(C)C)\C)/C
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/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8+,18-10+,19-11+/t20-/m1/s1
InChi Key : InChIKey=DMHADBQKVWXPPM-JXXMNCPBSA-N
PubChem ID : 45272262
Rotatable bond count : 1 Rule of five : 1
Hydrogen bond acceptor count : 0 Ionization potential : 8.865980
Hydrogen bond donor count : 0 Electric dipole moment : 0.377
XLogP : 8.26 VDW volume : 331.573858
Molecular weight : 272.250401 HOMO-LUMO gap : 9.820000
Herb list :
Refrences & Litretures:
  
203.      Journal:'Food Chemistry'      Year:'2011'      Volume:'128'      Page:'1017'      DOI:'10.1016/j.foodchem.2011.04.007'      Title:'Chemical composition and antimicrobial activity of Vitex agnus-castus L. fruits and leaves essential oils'
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