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ScientificNameLabel
Quercetin-3-O-galactoside
PHCD compound ID : 1038
Chemical Names :
Quercetin-3-O-galactoside
Molecular Formula : C21H19O12
Molecular Weight : 463.087651
More Details :
Names & Synonyms: 4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5R,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,5R,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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-hydroxyphenolate , 4-[3-[(2S,3R,4S,5R,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,5R,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-DTGCRPNFSA-M
PubChem ID : 90657624
Rotatable bond count : 4 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 4.854711
Hydrogen bond donor count : 7 Electric dipole moment : 6.765
XLogP : 0.099 VDW volume : 383.619122
Molecular weight : 463.087651 HOMO-LUMO gap : 6.619000
Herb list :
Refrences & Litretures:
  
107.      Journal:'Journal of Food Composition and Analysis'      Year:'2010'      Volume:'23'      Page:'166'      DOI:'10.1016/j.jfca.2009.08.015'      Title:'Characterization of polyphenols, lipids and dietary ?bre from almond skins (Amygdalus communis L.)'
173.      Journal:'Food and Chemical Toxicology'      Year:'2009'      Volume:'47'      Page:'1372'      DOI:'10.1016/j.fct.2009.03.017'      Title:'Protective effect of quince (Cydonia oblonga Miller) fruit against oxidative hemolysis of human erythrocytes'
569.      Journal:'J. Mass Spectrom'      Year:'2003'      Volume:'38'      Page:'35'      DOI:'10.1002/jms.395'      Title:'Liquid chromatographic/electrospray ionization tandem mass spectrometric study of the phenolic composition of cocoa (Theobroma cacao)'
885.      Journal:'Food Chemistry'      Year:'2010'      Volume:'120'      Page:'349'      DOI:'10.1016/j.foodchem.2009.09.063'      Title:'The importance of almond (Prunus amygdalus L.) and its by-products'
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