1.0 2010-04-08 22:15:11 UTC 2019-11-26 03:19:16 UTC FDB020667 Quercetin 3-(2-feruloylsophoroside) 7-glucoside Isolated from cabbage. Quercetin 3-(2-feruloylsophoroside) 7-glucoside is found in cauliflower and brassicas. Quercetin 3-(2-feruloylsophoroside) 7-glucoside Quercetin 3-[2'''-(E)-feruloylsophoroside]-7-glucoside C43H48O25 964.8262 964.248467086 2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 151649-66-0 COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1 InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)66-39-34(57)30(53)25(13-45)64-42(39)68-40-35(58)31(54)26(14-46)65-43(40)67-38-32(55)28-21(50)10-17(61-41-36(59)33(56)29(52)24(12-44)63-41)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+ CBQWFAOISQNPIK-XVNBXDOJSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-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 Acetals Alkyl aryl ethers Anisoles Carbonyl compounds Catechols Chromones Cinnamic acid esters Coumaric acids and derivatives Disaccharides Enoate esters Fatty acid esters Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes 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 Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Disaccharide Enoate ester Ether Fatty acid ester Fatty acyl Flavone Flavonoid-3-o-glycoside Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Methoxybenzene Methoxyphenol 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 Flavones and Flavonols logp 0.75 ALOGPS logs -2.66 ALOGPS solubility 2.10e+00 g/l ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 8.1 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate ChemAxon average_mass 964.8262 ChemAxon mono_mass 964.248467086 ChemAxon smiles COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1 ChemAxon formula C43H48O25 ChemAxon inchi InChI=1S/C43H48O25/c1-60-22-8-15(2-5-19(22)48)3-7-27(51)66-39-34(57)30(53)25(13-45)64-42(39)68-40-35(58)31(54)26(14-46)65-43(40)67-38-32(55)28-21(50)10-17(61-41-36(59)33(56)29(52)24(12-44)63-41)11-23(28)62-37(38)16-4-6-18(47)20(49)9-16/h2-11,24-26,29-31,33-36,39-50,52-54,56-59H,12-14H2,1H3/b7-3+ ChemAxon inchikey CBQWFAOISQNPIK-XVNBXDOJSA-N ChemAxon polar_surface_area 400.43 ChemAxon refractivity 221.84 ChemAxon polarizability 92.33 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 24 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 43682 Specdb::NmrOneD 43683 Specdb::NmrOneD 43684 Specdb::NmrOneD 43685 Specdb::NmrOneD 43686 Specdb::NmrOneD 43687 Specdb::NmrOneD 43688 Specdb::NmrOneD 43689 Specdb::NmrOneD 43690 Specdb::NmrOneD 43691 Specdb::NmrOneD 43692 Specdb::NmrOneD 43693 Specdb::NmrOneD 43694 Specdb::NmrOneD 43695 Specdb::NmrOneD 43696 Specdb::NmrOneD 43697 Specdb::NmrOneD 43698 Specdb::NmrOneD 43699 Specdb::NmrOneD 43700 Specdb::NmrOneD 43701 Specdb::MsMs 885157 Specdb::MsMs 885158 Specdb::MsMs 885159 Specdb::MsMs 926266 Specdb::MsMs 926267 Specdb::MsMs 926268 Specdb::MsMs 2827446 Specdb::MsMs 2827447 Specdb::MsMs 2827448 Specdb::MsMs 2851846 Specdb::MsMs 2851847 Specdb::MsMs 2851848 HMDB40842 #<Reference:0x000055ce316f6558> Brassicas Unknown generic 3705 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715