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ScientificNameLabel
vulgarone A
PHCD compound ID : 474
Chemical Names :
vulgarone A
Molecular Formula : C15H22O1
Molecular Weight : 218.167065
More Details :
Names & Synonyms:
Smiles: CC1=C[C@H]2[C@H]3C(=O)[C@@H]1[C@@]3(C)CCCC2(C)C
InChi : InChI=1S/C15H22O/c1-9-8-10-12-13(16)11(9)15(12,4)7-5-6-14(10,2)3/h8,10-12H,5-7H2,1-4H3/t10-,11+,12-,15+/m0/s1
InChi Key : InChIKey=KKQDNHZABGRCAS-OZTPJHRESA-N
PubChem ID : 21593575
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.145007
Hydrogen bond donor count : 0 Electric dipole moment : 3.215
XLogP : 3.994 VDW volume : 234.444161
Molecular weight : 218.167065 HOMO-LUMO gap : 10.034000
Herb list :
Refrences & Litretures:
  
29.      Journal:'Journal of Essential Oil Research'      Year:'2008'      Volume:'20'      Page:'250'      DOI:''      Title:'Aromas from Quebec. I. Composition of the essential oil of the rhizomes of Acorus calamus L'
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