1.02010-04-08 22:04:28 UTC2019-11-26 02:54:33 UTCFDB000168Quercetin 3-O-rhamnosyl-galactosideQuercetin 3-O-robinobioside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-O-robinobioside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). C27H30O16610.5175610.1533849122-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-oneC[C@H]1O[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](O)[C@@H](O)[C@@H]1OInChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m1/s1IKGXIBQEEMLURG-YBHOGIGTSA-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-glycosidesOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsFlavonoid glycosidesAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3'-hydroxyflavonoids4'-hydroxyflavonoids5-hydroxyflavonoids7-hydroxyflavonoidsAcetalsBenzene and substituted derivativesCatecholsChromonesDisaccharidesFlavonesHeteroaromatic compoundsHydrocarbon derivativesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPolyolsPyranones and derivativesSecondary alcoholsVinylogous acids1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid3'-hydroxyflavonoid4'-hydroxyflavonoid5-hydroxyflavonoid7-hydroxyflavonoidAcetalAlcoholAromatic heteropolycyclic compoundBenzenoidBenzopyranCatecholChromoneDisaccharideFlavoneFlavonoid-3-o-glycosideGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydroxyflavonoidMonocyclic benzene moietyO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolPolyolPyranPyranoneSecondary alcoholVinylogous acidlogp0.15logs-2.24solubility3.54e+00 g/llogp-0.87pka_strongest_acidic6.43pka_strongest_basic-3.7iupac2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-oneaverage_mass610.5175mono_mass610.153384912smilesC[C@H]1O[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](O)[C@@H](O)[C@@H]1OformulaC27H30O16inchiInChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m1/s1inchikeyIKGXIBQEEMLURG-YBHOGIGTSA-Npolar_surface_area265.52refractivity140.15polarizability57.31rotatable_bond_count6acceptor_count16donor_count10physiological_charge-1formal_charge0Specdb::MsMs43197Specdb::MsMs43198Specdb::MsMs43199Specdb::MsMs112929Specdb::MsMs112930Specdb::MsMs112931Specdb::MsMs3596728Specdb::MsMs3596729Specdb::MsMs3596730Specdb::MsMs3597571Specdb::MsMs3597572Specdb::MsMs3597573Black teaType 10.238290.2749499980.201629996mg/100 gGreen teaType 10.238290.2749499980.201629996mg/100 gTeaType 1specificCamellia sinensis44420.238290.2749499980.201629996mg/100 g