1.0 2010-04-08 22:14:01 UTC 2019-11-26 03:16:53 UTC FDB018920 Quercetin 3-(3R-glucosylrutinoside) Isolated from Camellia sinensis (black tea). Quercetin 3-(3R-glucosylrutinoside) is found in tea. Quercetin 3-(3R-glucosylrutinoside) C33H40O21 772.6581 772.206208342 3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[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-one 3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[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-one 136449-10-0 CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O InChI=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 XEFNBVWDOQCMSG-UHFFFAOYSA-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 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Catechols Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Chromone Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp -0.56 ALOGPS logs -1.87 ALOGPS solubility 1.04e+01 g/l ALOGPS logp -2.6 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-[(6-{[(3,5-dihydroxy-6-methyl-4-{[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-one ChemAxon average_mass 772.6581 ChemAxon mono_mass 772.206208342 ChemAxon smiles CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O ChemAxon formula C33H40O21 ChemAxon inchi InChI=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 ChemAxon inchikey XEFNBVWDOQCMSG-UHFFFAOYSA-N ChemAxon polar_surface_area 344.67 ChemAxon refractivity 172.56 ChemAxon polarizability 72.9 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 21 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11366 Specdb::MsMs 11367 Specdb::MsMs 11368 Specdb::MsMs 18038 Specdb::MsMs 18039 Specdb::MsMs 18040 Specdb::MsMs 2767739 Specdb::MsMs 2767740 Specdb::MsMs 2767741 Specdb::MsMs 2911325 Specdb::MsMs 2911326 Specdb::MsMs 2911327 Specdb::CMs 783771 Specdb::CMs 783772 Specdb::CMs 783773 Specdb::CMs 783774 Specdb::CMs 783775 Specdb::CMs 783776 Specdb::CMs 783777 Specdb::CMs 783778 Specdb::CMs 783779 Specdb::CMs 783780 Specdb::CMs 783781 Specdb::CMs 783782 Specdb::CMs 783783 Specdb::CMs 783784 Specdb::CMs 783785 Specdb::CMs 783786 Specdb::CMs 783787 Specdb::CMs 783788 Specdb::CMs 783789 Specdb::CMs 783790 Specdb::CMs 783791 Specdb::CMs 783792 Specdb::CMs 783793 Specdb::CMs 783794 Specdb::CMs 783795 Specdb::NmrOneD 32482 Specdb::NmrOneD 32483 Specdb::NmrOneD 32484 Specdb::NmrOneD 32485 Specdb::NmrOneD 32486 Specdb::NmrOneD 32487 Specdb::NmrOneD 32488 Specdb::NmrOneD 32489 Specdb::NmrOneD 32490 Specdb::NmrOneD 32491 Specdb::NmrOneD 32492 Specdb::NmrOneD 32493 Specdb::NmrOneD 32494 Specdb::NmrOneD 32495 Specdb::NmrOneD 32496 Specdb::NmrOneD 32497 Specdb::NmrOneD 32498 Specdb::NmrOneD 32499 Specdb::NmrOneD 32500 Specdb::NmrOneD 32501 HMDB39363 #<Reference:0x000055ce302b7470> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442