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ScientificNameLabel
Quercetin 3-O-beta-D-glucoside
PHCD compound ID : 3156
Chemical Names :
Quercetin 3-O-beta-D-glucoside
Molecular Formula : C21H19O12
Molecular Weight : 463.087651
More Details :
Names & Synonyms: 4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-yl]-2-hydroxy-phenolate , 4-[5,7-dihydroxy-4-oxo-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-2-yl]-2-hydroxyphenolate , 4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-hydroxyphenolate , 4-[3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenolate , 4-[5,7-dihydroxy-4-keto-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromen-2-yl]-2-hydroxy-phenolate
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)O
InChi : InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15-,17+,18-,21+/m1/s1
InChi Key : InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-M
PubChem ID : 25203368
Rotatable bond count : 4 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 4.892931
Hydrogen bond donor count : 7 Electric dipole moment : 9.196
XLogP : 0.099 VDW volume : 383.619122
Molecular weight : 463.087651 HOMO-LUMO gap : 6.590000
Herb list :
Refrences & Litretures:
  
431.      Journal:'Food Chemistry'      Year:'2009'      Volume:'112'      Page:'858'      DOI:'10.1016/j.foodchem.2008.06.053'      Title:'Flavonoids of Zizyphus jujuba L. and Zizyphus spina-christi (L.) Willd (Rhamnaceae) fruits'
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