1.0 2010-04-08 22:09:17 UTC 2019-11-26 03:04:04 UTC FDB010759 Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside Constituent of cabbage leaves (Brassica oleracea). Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside is found in brassicas. Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside Populnin 4''-O-b-D-glucopyranoside 3-O-[(4-hydroxy-3-methoxy-E-cinnamoyl)-(->2)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] C49H58O29 1110.9674 1110.306375894 2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-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-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-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 220342-44-9 COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1 InChI=1S/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)25(13-50)71-47/h2-12,25-28,31-33,35-40,42,44-56,58-60,62-67H,13-16H2,1H3/b9-3+ KFEVJAZSURUKLX-YCRREMRBSA-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 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Carbonyl compounds 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 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 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 logp 0.27 ALOGPS logs -2.49 ALOGPS solubility 3.63e+00 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 8.09 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-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 1110.9674 ChemAxon mono_mass 1110.306375894 ChemAxon smiles COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1 ChemAxon formula C49H58O29 ChemAxon inchi InChI=1S/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)25(13-50)71-47/h2-12,25-28,31-33,35-40,42,44-56,58-60,62-67H,13-16H2,1H3/b9-3+ ChemAxon inchikey KFEVJAZSURUKLX-YCRREMRBSA-N ChemAxon polar_surface_area 459.35 ChemAxon refractivity 252.28 ChemAxon polarizability 106.66 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 28 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 115218 Specdb::NmrOneD 115219 Specdb::NmrOneD 115220 Specdb::NmrOneD 115221 Specdb::NmrOneD 115222 Specdb::NmrOneD 115223 Specdb::NmrOneD 115224 Specdb::NmrOneD 115225 Specdb::NmrOneD 115226 Specdb::NmrOneD 115227 Specdb::NmrOneD 115228 Specdb::NmrOneD 115229 Specdb::NmrOneD 115230 Specdb::NmrOneD 115231 Specdb::NmrOneD 115232 Specdb::NmrOneD 115233 Specdb::NmrOneD 115234 Specdb::NmrOneD 115235 Specdb::NmrOneD 115236 Specdb::NmrOneD 115237 Specdb::MsMs 65439 Specdb::MsMs 65440 Specdb::MsMs 65441 Specdb::MsMs 122841 Specdb::MsMs 122842 Specdb::MsMs 122843 Specdb::MsMs 2758167 Specdb::MsMs 2758168 Specdb::MsMs 2758169 Specdb::MsMs 2950152 Specdb::MsMs 2950153 Specdb::MsMs 2950154 HMDB32788 #<Reference:0x00007f093c165f70> Brassicas Unknown generic 3705