1.0 2010-04-08 22:06:06 UTC 2019-11-26 02:59:50 UTC FDB004134 Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside) Quercetin 3-o-(2-o-beta-d-xylopyranosyl-beta-d-galactopyranoside) is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-(2-o-beta-d-xylopyranosyl-beta-d-galactopyranoside) can be found in horseradish, which makes quercetin 3-o-(2-o-beta-d-xylopyranosyl-beta-d-galactopyranoside) a potential biomarker for the consumption of this food product. C26H28O16 596.4909 596.137734848 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one OC[C@H]1O[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O InChI=1S/C26H28O16/c27-6-14-18(33)24(25(37)40-14)38-7-15-17(32)20(35)21(36)26(41-15)42-23-19(34)16-12(31)4-9(28)5-13(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-21,24-33,35-37H,6-7H2/t14-,15-,17+,18+,20+,21-,24-,25-,26+/m1/s1 XDJPEOYAFXFERZ-MJCMEXCLSA-N belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Dibenzylbutyrolactone lignans Organic compounds Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Aromatic heteromonocyclic compounds Alkyl aryl ethers Anisoles Biphenyls and derivatives Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Dimethoxybenzenes Gamma butyrolactones Hydrocarbon derivatives Lignan lactones Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Tetrahydrofurans Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Biphenyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dibenzylbutyrolactone Dicarboxylic acid or derivatives Dimethoxybenzene Ether Gamma butyrolactone Hydrocarbon derivative Lactone Lignan lactone M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Tetrahydrofuran logp -0.09 ALOGPS logs -2.21 ALOGPS solubility 3.71e+00 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one ChemAxon average_mass 596.4909 ChemAxon mono_mass 596.137734848 ChemAxon smiles OC[C@H]1O[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O ChemAxon formula C26H28O16 ChemAxon inchi InChI=1S/C26H28O16/c27-6-14-18(33)24(25(37)40-14)38-7-15-17(32)20(35)21(36)26(41-15)42-23-19(34)16-12(31)4-9(28)5-13(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-21,24-33,35-37H,6-7H2/t14-,15-,17+,18+,20+,21-,24-,25-,26+/m1/s1 ChemAxon inchikey XDJPEOYAFXFERZ-MJCMEXCLSA-N ChemAxon polar_surface_area 265.52 ChemAxon refractivity 135.73 ChemAxon polarizability 55.14 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 64296 Specdb::MsMs 64297 Specdb::MsMs 64298 Specdb::MsMs 121410 Specdb::MsMs 121411 Specdb::MsMs 121412 Specdb::MsMs 3600026 Specdb::MsMs 3600027 Specdb::MsMs 3600028 Specdb::MsMs 3600029 Specdb::MsMs 3600030 Specdb::MsMs 3600031 Horseradish Type 1 specific Armoracia rusticana 3704