1.0 2010-04-08 22:12:29 UTC 2018-05-29 01:26:59 UTC FDB016530 Spinosin A Isolated from Zizyphus jujuba (Chinese date) Spinosin 6'''-(E)-sinapoyl ester Spinosin A Swertisin 6'''-O-sinapoyl 2''-O-glucoside C39H42O19 814.7394 814.232029162 [6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate [6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 77690-91-6 COC1=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC=C(O)C=C4)C=C3OC)C(O)C(O)C2O)=CC(OC)=C1O InChI=1S/C39H42O19/c1-51-21-13-22-28(19(42)12-20(55-22)17-5-7-18(41)8-6-17)33(47)29(21)37-38(35(49)31(45)25(14-40)56-37)58-39-36(50)34(48)32(46)26(57-39)15-54-27(43)9-4-16-10-23(52-2)30(44)24(11-16)53-3/h4-13,25-26,31-32,34-41,44-50H,14-15H2,1-3H3/b9-4+ BFWPTYMTWQBGHH-RUDMXATFSA-N belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Flavonoid C-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 7-O-methylated flavonoids Acetals Alkyl aryl ethers Anisoles C-glycosyl compounds Carbonyl compounds Chromones Cinnamic acid esters Coumaric acids and derivatives Dialkyl ethers Dimethoxybenzenes Disaccharides Enoate esters Fatty acid esters Flavones 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 7-methoxyflavonoid-skeleton Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Dialkyl ether Dimethoxybenzene Disaccharide Enoate ester Ether Fatty acid ester Fatty acyl Flavone Flavonoid c-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 1.44 ALOGPS logs -3.36 ALOGPS solubility 3.57e-01 g/l ALOGPS melting_point Mp 198-204° logp 0.74 ChemAxon pka_strongest_acidic 8.01 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate ChemAxon average_mass 814.7394 ChemAxon mono_mass 814.232029162 ChemAxon smiles COC1=CC(\C=C\C(=O)OCC2OC(OC3C(O)C(O)C(CO)OC3C3=C(O)C4=C(OC(=CC4=O)C4=CC=C(O)C=C4)C=C3OC)C(O)C(O)C2O)=CC(OC)=C1O ChemAxon formula C39H42O19 ChemAxon inchi InChI=1S/C39H42O19/c1-51-21-13-22-28(19(42)12-20(55-22)17-5-7-18(41)8-6-17)33(47)29(21)37-38(35(49)31(45)25(14-40)56-37)58-39-36(50)34(48)32(46)26(57-39)15-54-27(43)9-4-16-10-23(52-2)30(44)24(11-16)53-3/h4-13,25-26,31-32,34-41,44-50H,14-15H2,1-3H3/b9-4+ ChemAxon inchikey BFWPTYMTWQBGHH-RUDMXATFSA-N ChemAxon polar_surface_area 290.05 ChemAxon refractivity 197.4 ChemAxon polarizability 81.09 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 18 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 790597 Specdb::CMs 790598 Specdb::CMs 790599 Specdb::CMs 790600 Specdb::CMs 790601 Specdb::CMs 790602 Specdb::CMs 790603 Specdb::CMs 790604 Specdb::CMs 790605 Specdb::MsMs 71313 Specdb::MsMs 71314 Specdb::MsMs 71315 Specdb::MsMs 129957 Specdb::MsMs 129958 Specdb::MsMs 129959 Specdb::MsMs 2270896 Specdb::MsMs 2270897 Specdb::MsMs 3068258 Specdb::MsMs 3068259 Specdb::MsMs 3068260 HMDB37465 #<Reference:0x000055ce31a00848>