1.0 2010-04-08 22:06:31 UTC 2019-11-26 03:00:21 UTC FDB005063 Quercetin 3,5-diglucoside Quercetin 3,5-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3,5-diglucoside can be found in lemon, which makes quercetin 3,5-diglucoside a potential biomarker for the consumption of this food product. C27H30O17 626.5169 626.148299534 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one OC[C@H]1O[C@@H](OC2=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 YOXWSUCVDVXAMX-DEFKTLOSSA-N belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-3-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Catechols Chromones Flavones Heteroaromatic compounds Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Chromone Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous ester logp -0.83 ALOGPS logs -2.01 ALOGPS solubility 6.07e+00 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 6.33 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one ChemAxon average_mass 626.5169 ChemAxon mono_mass 626.148299534 ChemAxon smiles OC[C@H]1O[C@@H](OC2=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=CC(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C27H30O17 ChemAxon inchi InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-13-5-9(30)4-12-16(13)19(35)25(24(40-12)8-1-2-10(31)11(32)3-8)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 ChemAxon inchikey YOXWSUCVDVXAMX-DEFKTLOSSA-N ChemAxon polar_surface_area 285.75 ChemAxon refractivity 141.42 ChemAxon polarizability 58.66 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 17 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 83448 Specdb::MsMs 83449 Specdb::MsMs 83450 Specdb::MsMs 145047 Specdb::MsMs 145048 Specdb::MsMs 145049 Specdb::MsMs 3601328 Specdb::MsMs 3601329 Specdb::MsMs 3601330 Specdb::MsMs 3601331 Specdb::MsMs 3601332 Specdb::MsMs 3601333 Lemon Type 1 specific Citrus limon 2708