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ScientificNameLabel
Quercetin 3-beta-D-glucoside
PHCD compound ID : 2213
Chemical Names :
Quercetin 3-beta-D-glucoside
Molecular Formula : C21H20O12
Molecular Weight : 464.095476
More Details :
Names & Synonyms: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one , 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one , 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one , 2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one , 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
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/t13-,15-,17+,18+,21+/m1/s1
InChi Key : InChIKey=OVSQVDMCBVZWGM-FHYQVQSVSA-N
PubChem ID : 44259136
Rotatable bond count : 4 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 9.048654
Hydrogen bond donor count : 8 Electric dipole moment : 2.048
XLogP : 0.099 VDW volume : 384.937352
Molecular weight : 464.095476 HOMO-LUMO gap : 7.825000
Herb list :
Refrences & Litretures:
  
260.      Journal:'Agricultural Sciences'      Year:'2013'      Volume:'4'      Page:'141'      DOI:'10.4236/as.2013.45B026'      Title:'Chemical characterization and antioxidative properties of Polish variety of Morus alba L. leaf aqueous extracts from the laboratory and pilot-scale processes'
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