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Tri-galloyl-hexoside IV
PHCD compound ID : 3203
Chemical Names :
Tri-galloyl-hexoside IV
Molecular Formula : C27H24O18
Molecular Weight : 636.096264
More Details :
Names & Synonyms: [(2R,3R,4S,5R)-2,4-dihydroxy-6-oxo-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate , 3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R)-2,4-dihydroxy-6-oxo-3,5-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]hexyl] ester , [(2R,3R,4S,5R)-2,4-bis(oxidanyl)-6-oxidanylidene-3,5-bis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]hexyl] 3,4,5-tris(oxidanyl)benzoate , 3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R)-3,5-digalloyloxy-2,4-dihydroxy-6-keto-hexyl] ester
Smiles: O=C[C@@H]([C@H]([C@@H]([C@@H](COC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChi : InChI=1S/C27H24O18/c28-7-19(44-26(41)10-3-14(31)21(37)15(32)4-10)23(39)24(45-27(42)11-5-16(33)22(38)17(34)6-11)18(35)8-43-25(40)9-1-12(29)20(36)13(30)2-9/h1-7,18-19,23-24,29-39H,8H2/t18-,19+,23-,24-/m1/s1
InChi Key : InChIKey=LPHKXVRBKUUXIA-RKGYPADOSA-N
PubChem ID : 194754
Rotatable bond count : 14 Rule of five : 3
Hydrogen bond acceptor count : 18 Ionization potential : 9.102390
Hydrogen bond donor count : 11 Electric dipole moment : 8.084
XLogP : 2.027 VDW volume : 529.728785
Molecular weight : 636.096264 HOMO-LUMO gap : 7.953000
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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