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ScientificNameLabel
Tetra-O-galloylhexoside II
PHCD compound ID : 3222
Chemical Names :
Tetra-O-galloylhexoside II
Molecular Formula : C34H28O22
Molecular Weight : 788.107223
More Details :
Names & Synonyms: [(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate , 3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-oxanyl]methyl ester , [(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate , [(2R,3R,4S,5R,6S)-3-oxidanyl-4,5,6-tris[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]oxan-2-yl]methyl 3,4,5-tris(oxidanyl)benzoate , 3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6S)-4,5,6-trigalloyloxy-3-hydroxy-tetrahydropyran-2-yl]methyl ester
Smiles: O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChi : InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1
InChi Key : InChIKey=RATQVALKDAUZBW-XPMKZLBQSA-N
PubChem ID : 73178
Rotatable bond count : 13 Rule of five : 3
Hydrogen bond acceptor count : 22 Ionization potential : 9.381353
Hydrogen bond donor count : 13 Electric dipole moment : 9.239
XLogP : 3.723 VDW volume : 642.439291
Molecular weight : 788.107223 HOMO-LUMO gap : 8.285000
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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