Skip Navigation Links
ScientificNameLabel
Afzelin O-gallate
PHCD compound ID : 3251
Chemical Names :
Afzelin O-gallate
Molecular Formula : C29H28O13
Molecular Weight : 584.152991
More Details :
Names & Synonyms: 3-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[1-(3,4,5-trihydroxyphenyl)ethoxy]tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one , 3-[[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[1-(3,4,5-trihydroxyphenyl)ethoxy]-2-oxanyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one , 3-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[1-(3,4,5-trihydroxyphenyl)ethoxy]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one , 2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5R,6R)-6-methyl-4,5-bis(oxidanyl)-3-[1-[3,4,5-tris(oxidanyl)phenyl]ethoxy]oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one , 3-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[1-(3,4,5-trihydroxyphenyl)ethoxy]tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromone
Smiles: Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O[C@@H](c1cc(O)c(c(c1)O)O)C)O)O)O
InChi : InChI=1S/C29H28O13/c1-11(14-7-18(33)23(36)19(34)8-14)39-28-25(38)22(35)12(2)40-29(28)42-27-24(37)21-17(32)9-16(31)10-20(21)41-26(27)13-3-5-15(30)6-4-13/h3-12,22,25,28-36,38H,1-2H3/t11-,12-,22+,25+,28+,29-/m1/s1
InChi Key : InChIKey=MVMIKVUDPMCAIP-QFZYFMACSA-N
PubChem ID : 71588876
Rotatable bond count : 6 Rule of five : 2
Hydrogen bond acceptor count : 13 Ionization potential : 8.765034
Hydrogen bond donor count : 8 Electric dipole moment : 5.141
XLogP : 2.144 VDW volume : 500.929621
Molecular weight : 584.152991 HOMO-LUMO gap : 7.480000
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'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us