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ScientificNameLabel
11(13)-dehydromelitensin beta-hydroxyisobutyrate
PHCD compound ID : 5591
Chemical Names :
11(13)-dehydromelitensin beta-hydroxyisobutyrate
Molecular Formula : C19H26O6
Molecular Weight : 350.172939
More Details :
Names & Synonyms:
Smiles: OCC(=C)[C@@H]1[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C[C@@]1(C)C=C)OC(=O)[C@@H](CO)C
InChi : InChI=1S/C19H26O6/c1-6-19(5)7-13(24-17(22)11(3)9-21)14-12(4)18(23)25-16(14)15(19)10(2)8-20/h6,11,13-16,20-21H,1-2,4,7-9H2,3,5H3/t11-,13+,14-,15-,16+,19-/m1/s1
InChi Key : InChIKey=JYICRHGWYSPJKG-DPVQVROESA-N
PubChem ID :
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 10.065724
Hydrogen bond donor count : 2 Electric dipole moment : 7.114
XLogP : 0.805 VDW volume : 352.026316
Molecular weight : 350.172939 HOMO-LUMO gap : 9.764000
Herb list :
Refrences & Litretures:
  
946.      Journal:'CHEMISTRY & BIODIVERSITY'      Year:'2014'      Volume:'11'      Page:'1247'      DOI:'10.1002/cbdv.201400070'      Title:'Phytotoxic Potential of Onopordum acanthium L. (Asteraceae)'
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