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Galloylshikimic acid II
PHCD compound ID : 3189
Chemical Names :
Galloylshikimic acid II
Molecular Formula : C14H14O9
Molecular Weight : 326.063782
More Details :
Names & Synonyms: (5R)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxy-cyclohexene-1-carboxylic acid , (5R)-3,5-dihydroxy-4-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-1-cyclohexenecarboxylic acid , (5R)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid , (5R)-3,5-bis(oxidanyl)-4-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-cyclohexene-1-carboxylic acid , (5R)-4-galloyloxy-3,5-dihydroxy-cyclohexene-1-carboxylic acid
Smiles: O[C@@H]1CC(=C[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)C(=O)O
InChi : InChI=1S/C14H14O9/c15-7-3-6(4-8(16)11(7)19)14(22)23-12-9(17)1-5(13(20)21)2-10(12)18/h1,3-4,9-10,12,15-19H,2H2,(H,20,21)/t9-,10-,12-/m1/s1
InChi Key : InChIKey=HISNMPXFHAULFP-CKYFFXLPSA-N
PubChem ID : 460898
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.474072
Hydrogen bond donor count : 6 Electric dipole moment : 5.324
XLogP : -0.168 VDW volume : 278.380614
Molecular weight : 326.063782 HOMO-LUMO gap : 8.420000
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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