1.02010-04-08 22:04:28 UTC2019-11-26 02:54:33 UTCFDB000166Quercetin 3-O-glucosyl-rhamnosyl-galactosideHyperin 6''-[glucosyl-(1->3)-rhamnoside], also known as Q-glu-rha-gal or quercetin-3-glu-rha-gal, 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. Hyperin 6''-[glucosyl-(1->3)-rhamnoside] is soluble (in water) and a very weakly acidic compound (based on its pKa). Hyperin 6''-[glucosyl-(1->3)-rhamnoside] can be found in tea, which makes hyperin 6''-[glucosyl-(1->3)-rhamnoside] a potential biomarker for the consumption of this food product. C33H40O21772.6581772.2062083423-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one134953-93-8C[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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OInChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1XEFNBVWDOQCMSG-GJHFDJSNSA-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 derivativesCatecholsChromonesFlavonesHeteroaromatic compoundsHydrocarbon derivativesO-glycosyl compoundsOligosaccharidesOrganic oxidesOxacyclic compoundsOxanesPolyolsPrimary alcoholsPyranones and derivativesSecondary alcoholsVinylogous acids1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid3'-hydroxyflavonoid4'-hydroxyflavonoid5-hydroxyflavonoid7-hydroxyflavonoidAcetalAlcoholAromatic heteropolycyclic compoundBenzenoidBenzopyranCatecholChromoneFlavoneFlavonoid-3-o-glycosideGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydroxyflavonoidMonocyclic benzene moietyO-glycosyl compoundOligosaccharideOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolPolyolPrimary alcoholPyranPyranoneSecondary alcoholVinylogous acidlogp-0.56logs-1.87solubility1.04e+01 g/llogp-2.6pka_strongest_acidic6.43pka_strongest_basic-3.7iupac3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-oneaverage_mass772.6581mono_mass772.206208342smilesC[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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1OformulaC33H40O21inchiInChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1inchikeyXEFNBVWDOQCMSG-GJHFDJSNSA-Npolar_surface_area344.67refractivity172.56polarizability71.82rotatable_bond_count9acceptor_count21donor_count13physiological_charge-1formal_charge0Specdb::CMs783797Specdb::CMs783798Specdb::CMs783799Specdb::CMs783800Specdb::CMs783801Specdb::CMs783802Specdb::CMs783803Specdb::CMs783804Specdb::CMs783805Specdb::CMs783806Specdb::CMs783807Specdb::CMs783808Specdb::CMs783809Specdb::CMs783810Specdb::CMs783811Specdb::CMs783812Specdb::CMs783813Specdb::CMs783814Specdb::CMs783815Specdb::CMs783816Specdb::CMs783817Specdb::CMs783818Specdb::CMs783819Specdb::CMs783820Specdb::CMs783821Specdb::NmrOneD32582Specdb::NmrOneD32583Specdb::NmrOneD32584Specdb::NmrOneD32585Specdb::NmrOneD32586Specdb::NmrOneD32587Specdb::NmrOneD32588Specdb::NmrOneD32589Specdb::NmrOneD32590Specdb::NmrOneD32591Specdb::NmrOneD32592Specdb::NmrOneD32593Specdb::NmrOneD32594Specdb::NmrOneD32595Specdb::NmrOneD32596Specdb::NmrOneD32597Specdb::NmrOneD32598Specdb::NmrOneD32599Specdb::NmrOneD32600Specdb::NmrOneD32601Specdb::MsMs65778Specdb::MsMs65779Specdb::MsMs65780Specdb::MsMs123216Specdb::MsMs123217Specdb::MsMs123218Specdb::MsMs2799157Specdb::MsMs2799158Specdb::MsMs2799159Specdb::MsMs2882351Specdb::MsMs2882352Specdb::MsMs2882353Black teaType 10.6578870.6742173430.641556263mg/100 gGreen teaType 10.6578870.6742173430.641556263mg/100 gTeaType 1specificCamellia sinensis44420.6578870.6742173430.641556263mg/100 g