1.0 2010-04-08 22:09:17 UTC 2019-11-26 03:04:05 UTC FDB010760 Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside Constituent of cabbage leaves (Brassica oleracea). Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside is found in brassicas. Kaempferol 3-(2'''-sinapoylsophoroside) 7-cellobioside C50H60O30 1140.9934 1140.31694058 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-3,5-dimethoxyphenyl)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-3,5-dimethoxyphenyl)prop-2-enoate 220342-43-8 COC1=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)=CC(OC)=C1O InChI=1S/C50H60O30/c1-69-23-9-17(10-24(70-2)31(23)58)3-8-29(57)77-45-37(64)33(60)26(14-52)74-49(45)80-46-38(65)34(61)27(15-53)75-50(46)79-44-35(62)30-21(56)11-20(12-22(30)72-42(44)18-4-6-19(55)7-5-18)71-47-41(68)39(66)43(28(16-54)76-47)78-48-40(67)36(63)32(59)25(13-51)73-48/h3-12,25-28,32-34,36-41,43,45-56,58-61,63-68H,13-16H2,1-2H3/b8-3+ XDAUDAFKKQNYME-FPYGCLRLSA-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 Dimethoxybenzenes Disaccharides Enoate esters Fatty acid esters Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives 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 Dimethoxybenzene 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 M-dimethoxybenzene 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 0.32 ALOGPS logs -2.49 ALOGPS solubility 3.71e+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-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate ChemAxon average_mass 1140.9934 ChemAxon mono_mass 1140.31694058 ChemAxon smiles COC1=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)=CC(OC)=C1O ChemAxon formula C50H60O30 ChemAxon inchi InChI=1S/C50H60O30/c1-69-23-9-17(10-24(70-2)31(23)58)3-8-29(57)77-45-37(64)33(60)26(14-52)74-49(45)80-46-38(65)34(61)27(15-53)75-50(46)79-44-35(62)30-21(56)11-20(12-22(30)72-42(44)18-4-6-19(55)7-5-18)71-47-41(68)39(66)43(28(16-54)76-47)78-48-40(67)36(63)32(59)25(13-51)73-48/h3-12,25-28,32-34,36-41,43,45-56,58-61,63-68H,13-16H2,1-2H3/b8-3+ ChemAxon inchikey XDAUDAFKKQNYME-FPYGCLRLSA-N ChemAxon polar_surface_area 468.58 ChemAxon refractivity 258.74 ChemAxon polarizability 109.59 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 29 ChemAxon donor_count 16 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 47667 Specdb::MsMs 47668 Specdb::MsMs 47669 Specdb::MsMs 170367 Specdb::MsMs 170368 Specdb::MsMs 170369 Specdb::MsMs 2266881 Specdb::MsMs 2266882 Specdb::MsMs 2266883 Specdb::MsMs 3075930 Specdb::MsMs 3075931 Specdb::MsMs 3075932 Specdb::NmrOneD 115238 Specdb::NmrOneD 115239 Specdb::NmrOneD 115240 Specdb::NmrOneD 115241 Specdb::NmrOneD 115242 Specdb::NmrOneD 115243 Specdb::NmrOneD 115244 Specdb::NmrOneD 115245 Specdb::NmrOneD 115246 Specdb::NmrOneD 115247 Specdb::NmrOneD 115248 Specdb::NmrOneD 115249 Specdb::NmrOneD 115250 Specdb::NmrOneD 115251 Specdb::NmrOneD 115252 Specdb::NmrOneD 115253 Specdb::NmrOneD 115254 Specdb::NmrOneD 115255 Specdb::NmrOneD 115256 Specdb::NmrOneD 115257 HMDB32789 #<Reference:0x000055ce3053e0e0> Brassicas Unknown generic 3705