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ScientificNameLabel
quercetin 3-O-(2'-galloylglucuronide)
PHCD compound ID : 4361
Chemical Names :
quercetin 3-O-(2'-galloylglucuronide)
Molecular Formula : C28H24O16
Molecular Weight : 616.106435
More Details :
Names & Synonyms: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate , 3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5R,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-1-benzopyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl] ester , [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate , [(2S,3R,4S,5R,6R)-2-[2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl] 3,4,5-tris(oxidanyl)benzoate , 3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-keto-chromen-3-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl] ester
Smiles: OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChi : InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21+,23+,26-,28+/m1/s1
InChi Key : InChIKey=PXGWEUQZDRUMRE-UNZYZCBSSA-N
PubChem ID : 6453359
Rotatable bond count : 7 Rule of five : 2
Hydrogen bond acceptor count : 16 Ionization potential : 9.142087
Hydrogen bond donor count : 10 Electric dipole moment : 7.469
XLogP : 1.454 VDW volume : 507.367858
Molecular weight : 616.106435 HOMO-LUMO gap : 7.720000
Herb list :
Refrences & Litretures:
  
645.      Journal:'J. Agric. Food Chem'      Year:'2013'      Volume:'61'      Page:'801'      DOI:'10.1021/jf304002h'      Title:'Chemical Composition, Antioxidative and Anti-In?ammatory Activity of Extracts Prepared from Aerial Parts of Oenothera biennis L. and Oenothera paradoxa Hudziok Obtained after Seeds Cultivation'
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