Skip Navigation Links
ScientificNameLabel
Tri-galloyl-hexoside I
PHCD compound ID : 3194
Chemical Names :
Tri-galloyl-hexoside I
Molecular Formula : C27H24O18
Molecular Weight : 636.096264
More Details :
Names & Synonyms: [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate , 3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-oxanyl]methyl ester , [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate , [(2R,3R,4S,5R,6S)-3,5-bis(oxidanyl)-4,6-bis[[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)-4,6-digalloyloxy-3,5-dihydroxy-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)O)OC(=O)c1cc(O)c(c(c1)O)O
InChi : InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1
InChi Key : InChIKey=RNKMOGIPOMVCHO-SJMVAQJGSA-N
PubChem ID : 452707
Rotatable bond count : 10 Rule of five : 2
Hydrogen bond acceptor count : 18 Ionization potential : 9.135493
Hydrogen bond donor count : 11 Electric dipole moment : 5.800
XLogP : 1.939 VDW volume : 520.008785
Molecular weight : 636.096264 HOMO-LUMO gap : 7.904000
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