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ScientificNameLabel
Trigallic acid
PHCD compound ID : 3221
Chemical Names :
Trigallic acid
Molecular Formula : C21H14O13
Molecular Weight : 474.043441
More Details :
Names & Synonyms: 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy-4,5-dihydroxy-benzoic acid , 3-[[3,4-dihydroxy-5-[oxo-(3,4,5-trihydroxyphenyl)methoxy]phenyl]-oxomethoxy]-4,5-dihydroxybenzoic acid , 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoic acid , 3-[3,4-bis(oxidanyl)-5-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-phenyl]carbonyloxy-4,5-bis(oxidanyl)benzoic acid , 3-(3-galloyloxy-4,5-dihydroxy-benzoyl)oxy-4,5-dihydroxy-benzoic acid
Smiles: O=C(c1cc(OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O
InChi : InChI=1S/C21H14O13/c22-10-2-8(3-11(23)16(10)26)20(31)34-15-6-9(4-13(25)18(15)28)21(32)33-14-5-7(19(29)30)1-12(24)17(14)27/h1-6,22-28H,(H,29,30)
InChi Key : InChIKey=QUXNYZHQBWMPNX-UHFFFAOYSA-N
PubChem ID : 90470472
Rotatable bond count : 7 Rule of five : 2
Hydrogen bond acceptor count : 13 Ionization potential : 9.210381
Hydrogen bond donor count : 8 Electric dipole moment : 3.730
XLogP : 2.576 VDW volume : 384.638202
Molecular weight : 474.043441 HOMO-LUMO gap : 7.956000
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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