1.0 2010-04-08 22:15:31 UTC 2019-11-26 03:20:00 UTC FDB021177 Quercetin 3-(6''-caffeoylsophorotrioside) Constituent of pea (Pisum sativum). Quercetin 3-(6''-caffeoylsophorotrioside) is found in pulses and common pea. Quercetin 3-(6''-caffeoylsophorotrioside) C42H46O25 950.7996 950.232817022 [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 117-39-5 OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O InChI=1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+ XXCKFJNPDRDYOK-QHHAFSJGSA-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 Coumaric acids and derivatives Enoate esters Fatty acid esters Flavones Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes 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 Coumaric acid or derivatives Enoate ester Fatty acid ester Fatty acyl Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Monocarboxylic acid or derivatives 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 Styrene Vinylogous acid logp 0.89 ALOGPS logs -2.45 ALOGPS solubility 3.39e+00 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 950.7996 ChemAxon mono_mass 950.232817022 ChemAxon smiles OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O ChemAxon formula C42H46O25 ChemAxon inchi InChI=1S/C42H46O25/c43-11-23-29(53)34(58)39(41(62-23)65-37-31(55)27-21(50)9-16(45)10-22(27)61-36(37)15-3-5-18(47)20(49)8-15)67-42-38(33(57)28(52)24(12-44)63-42)66-40-35(59)32(56)30(54)25(64-40)13-60-26(51)6-2-14-1-4-17(46)19(48)7-14/h1-10,23-25,28-30,32-35,38-50,52-54,56-59H,11-13H2/b6-2+ ChemAxon inchikey XXCKFJNPDRDYOK-QHHAFSJGSA-N ChemAxon polar_surface_area 411.43 ChemAxon refractivity 217.63 ChemAxon polarizability 90.35 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 24 ChemAxon donor_count 15 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 320938 Specdb::MsMs 320939 Specdb::MsMs 320940 Specdb::MsMs 368437 Specdb::MsMs 368438 Specdb::MsMs 368439 Specdb::MsMs 2272731 Specdb::MsMs 2272732 Specdb::MsMs 2272733 Specdb::MsMs 3070065 Specdb::MsMs 3070066 Specdb::MsMs 3070067 Specdb::NmrOneD 45782 Specdb::NmrOneD 45783 Specdb::NmrOneD 45784 Specdb::NmrOneD 45785 Specdb::NmrOneD 45786 Specdb::NmrOneD 45787 Specdb::NmrOneD 45788 Specdb::NmrOneD 45789 Specdb::NmrOneD 45790 Specdb::NmrOneD 45791 Specdb::NmrOneD 45792 Specdb::NmrOneD 45793 Specdb::NmrOneD 45794 Specdb::NmrOneD 45795 Specdb::NmrOneD 45796 Specdb::NmrOneD 45797 Specdb::NmrOneD 45798 Specdb::NmrOneD 45799 Specdb::NmrOneD 45800 Specdb::NmrOneD 45801 HMDB41266 #<Reference:0x000055ce31aa2be8> Common pea Type 1 specific Pisum sativum 3888 Pulses Unknown generic