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ScientificNameLabel
Digallic acid I
PHCD compound ID : 3196
Chemical Names :
Digallic acid I , Digallic acid II
Molecular Formula : C14H10O9
Molecular Weight : 322.032482
More Details :
Names & Synonyms: 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoic acid , 3,4-dihydroxy-5-[oxo-(3,4,5-trihydroxyphenyl)methoxy]benzoic acid , 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid , 3,4-bis(oxidanyl)-5-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-benzoic acid , 3-galloyloxy-4,5-dihydroxy-benzoic acid
Smiles: O=C(c1cc(O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O
InChi : InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
InChi Key : InChIKey=COVFEVWNJUOYRL-UHFFFAOYSA-N
PubChem ID : 341
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.373956
Hydrogen bond donor count : 6 Electric dipole moment : 2.691
XLogP : 1.77 VDW volume : 262.207697
Molecular weight : 322.032482 HOMO-LUMO gap : 8.412000
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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