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ScientificNameLabel
vernolic acid
PHCD compound ID : 5617
Chemical Names :
vernolic acid
Molecular Formula : C18H32O3
Molecular Weight : 296.235145
More Details :
Names & Synonyms: (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid , (Z)-11-[(2S,3R)-3-pentyl-2-oxiranyl]-9-undecenoic acid , (Z)-11-[(2S,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid , (Z)-11-[(2S,3R)-3-amyloxiran-2-yl]undec-9-enoic acid
Smiles: CCCCC[C@H]1O[C@H]1C/C=C\CCCCCCCC(=O)O
InChi : InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m1/s1
InChi Key : InChIKey=CCPPLLJZDQAOHD-GJGKEFFFSA-N
PubChem ID : 6449780
Rotatable bond count : 14 Rule of five : 2
Hydrogen bond acceptor count : 3 Ionization potential : 9.688056
Hydrogen bond donor count : 1 Electric dipole moment : 3.862
XLogP : 5.884 VDW volume : 328.625486
Molecular weight : 296.235145 HOMO-LUMO gap : 10.730000
Herb list :
Refrences & Litretures:
  
947.      Journal:'Plants'      Year:'2019'      Volume:'8'      Page:'40'      DOI:'10.3390/plants8020040'      Title:'Traditional Medicine Plant, Onopordum acanthium L. (Asteraceae): Chemical Composition and Pharmacological Research'
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