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ScientificNameLabel
Vebonol
PHCD compound ID : 3265
Chemical Names :
Vebonol
Molecular Formula : C30H44O3
Molecular Weight : 452.329045
More Details :
Names & Synonyms: (10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) undec-10-enoate , 10-undecenoic acid (10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) ester , (10,13-dimethyl-3-oxidanylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) undec-10-enoate , undec-10-enoic acid (3-keto-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) ester
Smiles: C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@@H]2CCC2=CC(=O)C=C[C@]12C
InChi : InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26+,27+,29+,30+/m1/s1
InChi Key : InChIKey=AHMMSNQYOPMLSX-CQBFJNDRSA-N
PubChem ID : 6422517
Rotatable bond count : 11 Rule of five : 2
Hydrogen bond acceptor count : 3 Ionization potential : 9.784650
Hydrogen bond donor count : 0 Electric dipole moment : 5.165
XLogP : 9.282 VDW volume : 491.198549
Molecular weight : 452.329045 HOMO-LUMO gap : 9.422000
Herb list :
Refrences & Litretures:
  
443.      Journal:'Food Chemistry'      Year:'2015'      Volume:'166'      Page:'179'      DOI:'10.1016/j.foodchem.2014.06.011'      Title:'HPLC–DAD–ESI-MS/MS screening of bioactive components from Rhus coriaria L. (Sumac) fruits'
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