Skip Navigation Links
ScientificNameLabel
Galloylshikimic acid I
PHCD compound ID : 3186
Chemical Names :
Galloylshikimic acid I
Molecular Formula : C14H14O9
Molecular Weight : 326.063782
More Details :
Names & Synonyms: (5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-cyclohexene-1-carboxylic acid , (5R)-4,5-dihydroxy-3-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-1-cyclohexenecarboxylic acid , (5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid , (5R)-4,5-bis(oxidanyl)-3-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-cyclohexene-1-carboxylic acid , (5R)-3-galloyloxy-4,5-dihydroxy-cyclohexene-1-carboxylic acid
Smiles: O[C@@H]1CC(=C[C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O
InChi : InChI=1S/C14H14O9/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/h2-4,9-10,12,15-19H,1H2,(H,20,21)/t9-,10+,12+/m1/s1
InChi Key : InChIKey=CFCRCJAHPCJZLP-SCVCMEIPSA-N
PubChem ID : 460899
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.534211
Hydrogen bond donor count : 6 Electric dipole moment : 3.975
XLogP : 0.261 VDW volume : 278.380614
Molecular weight : 326.063782 HOMO-LUMO gap : 8.407000
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