1.0 2010-04-08 22:14:54 UTC 2019-11-26 03:18:40 UTC FDB020243 Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside Isolated from Ginkgo biloba (gingko). Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside is found in ginkgo nuts and fats and oils. Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside C42H46O23 918.8008 918.242987778 {6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate {6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate 142997-33-9 CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C42H46O23/c1-15-28(49)34(55)39(42(59-15)64-38-31(52)27-22(47)11-18(44)12-23(27)61-37(38)17-5-8-20(45)21(46)10-17)65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-4-16-2-6-19(7-3-16)60-40-35(56)32(53)29(50)24(13-43)62-40/h2-12,15,24-25,28-30,32-36,39-47,49-51,53-57H,13-14H2,1H3/b9-4+ SENXSEXWQKRDKG-RUDMXATFSA-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 Carbonyl compounds Catechols Chromones Cinnamic acid esters Disaccharides Enoate esters Fatty acid esters Flavones Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Cinnamic acid ester Cinnamic acid or derivatives Disaccharide Enoate ester Fatty acid ester Fatty acyl Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 1.16 ALOGPS logs -2.96 ALOGPS solubility 9.99e-01 g/l ALOGPS logp -0.41 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {6-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate ChemAxon average_mass 918.8008 ChemAxon mono_mass 918.242987778 ChemAxon smiles CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C1O ChemAxon formula C42H46O23 ChemAxon inchi InChI=1S/C42H46O23/c1-15-28(49)34(55)39(42(59-15)64-38-31(52)27-22(47)11-18(44)12-23(27)61-37(38)17-5-8-20(45)21(46)10-17)65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-4-16-2-6-19(7-3-16)60-40-35(56)32(53)29(50)24(13-43)62-40/h2-12,15,24-25,28-30,32-36,39-47,49-51,53-57H,13-14H2,1H3/b9-4+ ChemAxon inchikey SENXSEXWQKRDKG-RUDMXATFSA-N ChemAxon polar_surface_area 370.97 ChemAxon refractivity 213.84 ChemAxon polarizability 89.11 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 22 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 307996 Specdb::MsMs 307997 Specdb::MsMs 307998 Specdb::MsMs 352075 Specdb::MsMs 352076 Specdb::MsMs 352077 Specdb::MsMs 2332202 Specdb::MsMs 2332203 Specdb::MsMs 2332204 Specdb::MsMs 2630897 Specdb::MsMs 2630898 Specdb::MsMs 2630899 Specdb::NmrOneD 40702 Specdb::NmrOneD 40703 Specdb::NmrOneD 40704 Specdb::NmrOneD 40705 Specdb::NmrOneD 40706 Specdb::NmrOneD 40707 Specdb::NmrOneD 40708 Specdb::NmrOneD 40709 Specdb::NmrOneD 40710 Specdb::NmrOneD 40711 Specdb::NmrOneD 40712 Specdb::NmrOneD 40713 Specdb::NmrOneD 40714 Specdb::NmrOneD 40715 Specdb::NmrOneD 40716 Specdb::NmrOneD 40717 Specdb::NmrOneD 40718 Specdb::NmrOneD 40719 Specdb::NmrOneD 40720 Specdb::NmrOneD 40721 HMDB40484 #<Reference:0x000055ce3214e6b8> Fats and oils Unknown generic Ginkgo nuts Type 1 specific Ginkgo biloba 3311