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ScientificNameLabel
sesquiterpene
PHCD compound ID : 447
Chemical Names :
sesquiterpene
Molecular Formula : C30H34O13
Molecular Weight : 310.105253
More Details :
Names & Synonyms:
Smiles: CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1([C@]3([C@@H]2OC(=O)[C@]23[C@@H](C1)O2)C)O.O=C1O[C@H]2[C@@H]([C@@H]1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C
InChi : InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6-,7+,8+,9-,13-,14-,15+;6-,7+,8-,9-,10-,13-,14-,15+/m11/s1
InChi Key : InChIKey=VJKUPQSHOVKBCO-CHILZRPVSA-N
PubChem ID : 6473767
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 10.365767
Hydrogen bond donor count : 2 Electric dipole moment : 5.071
XLogP : -0.988 VDW volume : 262.472604
Molecular weight : 310.105253 HOMO-LUMO gap : 10.557000
Herb list :
Refrences & Litretures:
  
28.      Journal:'Journal of Essential Oil Research'      Year:'2008'      Volume:'20'      Page:'390'      DOI:''      Title:'Comparison of Volatile Constituents of Acorus calamus and Asarum europaeum Obtained by Different Techniques'
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