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Protocatechuic acid hexoside
PHCD compound ID : 3185
Chemical Names :
Protocatechuic acid hexoside
Molecular Formula : C13H16O9
Molecular Weight : 316.079432
More Details :
Names & Synonyms: 4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoic acid , 4-hydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]benzoic acid , 4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid , 3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-benzoic acid , 4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzoic acid
Smiles: OC[C@H]1O[C@@H](Oc2cc(ccc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-3-5(12(19)20)1-2-6(7)15/h1-3,8-11,13-18H,4H2,(H,19,20)/t8-,9-,10+,11-,13-/m1/s1
InChi Key : InChIKey=ZABGRNGGJZBHDJ-BZNQNGANSA-N
PubChem ID : 11972438
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.454254
Hydrogen bond donor count : 6 Electric dipole moment : 2.578
XLogP : -1.119 VDW volume : 266.357547
Molecular weight : 316.079432 HOMO-LUMO gap : 8.671000
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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