Skip Navigation Links
ScientificNameLabel
Quercitrin 2" O-gallate
PHCD compound ID : 3250
Chemical Names :
Quercitrin 2" O-gallate
Molecular Formula : C28H24O15
Molecular Weight : 600.11152
More Details :
Names & Synonyms: [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate , 3,4,5-trihydroxybenzoic acid [(2S,3R,4R,5R,6S)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-1-benzopyran-3-yl]oxy]-4,5-dihydroxy-6-methyl-3-oxanyl] ester , [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate , [(2S,3R,4R,5R,6S)-2-[2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-6-methyl-4,5-bis(oxidanyl)oxan-3-yl] 3,4,5-tris(oxidanyl)benzoate , 3,4,5-trihydroxybenzoic acid [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-keto-chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] ester
Smiles: Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O
InChi : InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20-,23+,26+,28-/m0/s1
InChi Key : InChIKey=KTTNFIOZYNBKEY-YIOJSCHVSA-N
PubChem ID : 10031482
Rotatable bond count : 6 Rule of five : 2
Hydrogen bond acceptor count : 15 Ionization potential : 9.071820
Hydrogen bond donor count : 9 Electric dipole moment : 1.139
XLogP : 2.157 VDW volume : 498.577631
Molecular weight : 600.11152 HOMO-LUMO gap : 8.137000
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