1.0 2010-04-08 22:09:17 UTC 2019-11-26 03:04:04 UTC FDB010758 Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside Constituent of cabbage leaves (Brassica oleracea). Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside is found in cauliflower and brassicas. 3-[[2-O-[2-O-[(2e)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]-beta-D-glucopyranosyl]oxy]-7-[(4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Kaempferol 3-(2'''-(E)-caffeoylglucosyl)-(1->2)-glucoside-7-cellobioside Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside Kaempferol 3-[2'''-caffeoylglucosyl-(1->2)-glucoside] 7-[4''-glucosylglucoside] Kaempferol 4''-O-b-D-glucopyranoside 3-O-[3,4-dihydroxy-E-cinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 7-O-glucoside Populnin 4''-O-b-D-glucopyranoside 3-O-[3,4-dihydroxy-E-cinnamoyl-(->2)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] C48H56O29 1096.9408 1096.29072583 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-(3,4-dihydroxyphenyl)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-(3,4-dihydroxyphenyl)prop-2-enoate 220342-45-0 OCC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5OC(=O)\C=C\C5=CC(O)=C(O)C=C5)C4=O)=C3)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H56O29/c49-12-24-30(58)34(62)38(66)46(70-24)75-41-27(15-52)73-45(39(67)37(41)65)68-19-10-22(56)29-23(11-19)69-40(17-3-5-18(53)6-4-17)42(33(29)61)76-48-44(36(64)32(60)26(14-51)72-48)77-47-43(35(63)31(59)25(13-50)71-47)74-28(57)8-2-16-1-7-20(54)21(55)9-16/h1-11,24-27,30-32,34-39,41,43-56,58-60,62-67H,12-15H2/b8-2+ CZBTUCJIUINASC-KRXBUXKQSA-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 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 Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides 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 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 Disaccharide Enoate ester 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 Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 0.14 ALOGPS logs -2.34 ALOGPS solubility 5.01e+00 g/l ALOGPS logp -3.2 ChemAxon pka_strongest_acidic 8.07 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-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 1096.9408 ChemAxon mono_mass 1096.29072583 ChemAxon smiles OCC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5OC(=O)\C=C\C5=CC(O)=C(O)C=C5)C4=O)=C3)C(O)C2O)C(O)C(O)C1O ChemAxon formula C48H56O29 ChemAxon inchi InChI=1S/C48H56O29/c49-12-24-30(58)34(62)38(66)46(70-24)75-41-27(15-52)73-45(39(67)37(41)65)68-19-10-22(56)29-23(11-19)69-40(17-3-5-18(53)6-4-17)42(33(29)61)76-48-44(36(64)32(60)26(14-51)72-48)77-47-43(35(63)31(59)25(13-50)71-47)74-28(57)8-2-16-1-7-20(54)21(55)9-16/h1-11,24-27,30-32,34-39,41,43-56,58-60,62-67H,12-15H2/b8-2+ ChemAxon inchikey CZBTUCJIUINASC-KRXBUXKQSA-N ChemAxon polar_surface_area 470.35 ChemAxon refractivity 247.8 ChemAxon polarizability 104.62 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 28 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 82428 Specdb::MsMs 82429 Specdb::MsMs 82430 Specdb::MsMs 143784 Specdb::MsMs 143785 Specdb::MsMs 143786 Specdb::MsMs 3046312 Specdb::MsMs 3046313 Specdb::MsMs 3046314 Specdb::MsMs 3094285 Specdb::MsMs 3094286 Specdb::MsMs 3094287 Specdb::NmrOneD 115198 Specdb::NmrOneD 115199 Specdb::NmrOneD 115200 Specdb::NmrOneD 115201 Specdb::NmrOneD 115202 Specdb::NmrOneD 115203 Specdb::NmrOneD 115204 Specdb::NmrOneD 115205 Specdb::NmrOneD 115206 Specdb::NmrOneD 115207 Specdb::NmrOneD 115208 Specdb::NmrOneD 115209 Specdb::NmrOneD 115210 Specdb::NmrOneD 115211 Specdb::NmrOneD 115212 Specdb::NmrOneD 115213 Specdb::NmrOneD 115214 Specdb::NmrOneD 115215 Specdb::NmrOneD 115216 Specdb::NmrOneD 115217 HMDB32787 #<Reference:0x000055ce31dcad20> Brassicas Unknown generic 3705 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715