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4abeta,7alpha,7abeta-Nepetalactone
PHCD compound ID : 5334
Chemical Names :
4abeta,7alpha,7abeta-Nepetalactone
Molecular Formula : C10H14O2
Molecular Weight : 166.09938
More Details :
Names & Synonyms: (4aR,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one , (4aR,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
Smiles: C[C@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C
InChi : InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9-/m0/s1
InChi Key : InChIKey=ZDKZHVNKFOXMND-XVYDVKMFSA-N
PubChem ID : 6431022
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.371313
Hydrogen bond donor count : 0 Electric dipole moment : 4.265
XLogP : 1.842 VDW volume : 169.110924
Molecular weight : 166.09938 HOMO-LUMO gap : 9.902000
Herb list :
Refrences & Litretures:
  
868.      Journal:'International Journal of Food Properties'      Year:'2017'      Volume:'20'      Page:'2272'      DOI:'10.1080/10942912.2017.1369104'      Title:'Essential oil composition of seven populations belonging to two Nepeta species from Northwestern Iran'
869.      Journal:'Flavour Fragr. J'      Year:'2003'      Volume:'18'      Page:'157'      DOI:'10.1002/ffj.1151'      Title:'Chemical composition of the essential oil of Nepeta racemosa Lam. from Iran'
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