1.0 2010-04-08 22:13:33 UTC 2019-11-26 03:15:50 UTC FDB018187 Kaempferol 3-(sinapoylglucoside) 7-sophoroside Isolated from rapeseed (Brassica napus). Kaempferol 3-(sinapoylglucoside) 7-sophoroside is found in swede and brassicas. Kaempferol 3-(2''-sinapylglucoside)-7-sophoroside Kaempferol 3-(sinapoylglucoside) 7-sophoroside C44H50O25 978.8528 978.26411715 2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[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 (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[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 (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 112208-89-6 COC1=CC(\C=C\C(=O)OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(CO)C(O)C2O)=CC(OC)=C1O InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+ JLYSGWXWSOZJMT-FPYGCLRLSA-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 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids 8-O-methylated flavonoids Acetals Alkyl aryl ethers Anisoles Benzene and substituted derivatives Chromones Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid 8-methoxyflavonoid-skeleton Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Disaccharide Ether Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.78 ALOGPS logs -2.80 ALOGPS solubility 1.55e+00 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 8.07 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[(7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[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 (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate ChemAxon average_mass 978.8528 ChemAxon mono_mass 978.26411715 ChemAxon smiles COC1=CC(\C=C\C(=O)OC2C(OC3=C(OC4=CC(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)OC(CO)C(O)C2O)=CC(OC)=C1O ChemAxon formula C44H50O25 ChemAxon inchi InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)26(15-47)66-44(40)68-39-33(55)28-20(49)11-19(12-21(28)63-38(39)17-4-6-18(48)7-5-17)62-43-41(36(58)32(54)25(14-46)65-43)69-42-37(59)34(56)30(52)24(13-45)64-42/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+ ChemAxon inchikey JLYSGWXWSOZJMT-FPYGCLRLSA-N ChemAxon polar_surface_area 389.43 ChemAxon refractivity 226.33 ChemAxon polarizability 96.37 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 24 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 91851 Specdb::MsMs 91852 Specdb::MsMs 91853 Specdb::MsMs 155340 Specdb::MsMs 155341 Specdb::MsMs 155342 Specdb::MsMs 2755159 Specdb::MsMs 2755160 Specdb::MsMs 2755161 Specdb::MsMs 2953794 Specdb::MsMs 2953795 Specdb::MsMs 2953796 Specdb::NmrOneD 29282 Specdb::NmrOneD 29283 Specdb::NmrOneD 29284 Specdb::NmrOneD 29285 Specdb::NmrOneD 29286 Specdb::NmrOneD 29287 Specdb::NmrOneD 29288 Specdb::NmrOneD 29289 Specdb::NmrOneD 29290 Specdb::NmrOneD 29291 Specdb::NmrOneD 29292 Specdb::NmrOneD 29293 Specdb::NmrOneD 29294 Specdb::NmrOneD 29295 Specdb::NmrOneD 29296 Specdb::NmrOneD 29297 Specdb::NmrOneD 29298 Specdb::NmrOneD 29299 Specdb::NmrOneD 29300 Specdb::NmrOneD 29301 HMDB38770 #<Reference:0x000055ce3001f1b8> Brassicas Unknown generic 3705 Swede Type 1 specific Brassica napus 3708