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Pentagalloyl-hexoside IV
PHCD compound ID : 3236
Chemical Names :
Pentagalloyl-hexoside IV
Molecular Formula : C41H32O26
Molecular Weight : 940.118181
More Details :
Names & Synonyms: [(2S,3S,4R,5S,6R)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate , 3,4,5-trihydroxybenzoic acid [(2S,3S,4R,5S,6R)-3,4,5,6-tetrakis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-oxanyl]methyl ester , [(2S,3S,4R,5S,6R)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate , [(2S,3S,4R,5S,6R)-3,4,5,6-tetrakis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]oxan-2-yl]methyl 3,4,5-tris(oxidanyl)benzoate , 3,4,5-trihydroxybenzoic acid [(2S,3S,4R,5S,6R)-3,4,5,6-tetragalloyloxytetrahydropyran-2-yl]methyl ester
Smiles: O=C(c1cc(O)c(c(c1)O)O)O[C@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)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/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m0/s1
InChi Key : InChIKey=QJYNZEYHSMRWBK-ABGQCZQLSA-N
PubChem ID : 44350821
Rotatable bond count : 16 Rule of five : 4
Hydrogen bond acceptor count : 26 Ionization potential : 9.098502
Hydrogen bond donor count : 15 Electric dipole moment : 4.570
XLogP : 5.507 VDW volume : 764.869796
Molecular weight : 940.118181 HOMO-LUMO gap : 7.812000
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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