1.0 2010-04-08 22:07:52 UTC 2019-11-26 03:01:55 UTC FDB007983 Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside can be found in carrot and wild carrot, which makes cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside a potential biomarker for the consumption of these food products. C43H49O24 949.8348 949.261377496 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC5=CC6=C(C=C(O)C=C6O)[O+]=C5C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)=CC(OC)=C1O InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-27-34(52)37(55)41(65-27)61-14-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)39(57)43(67-29)64-26-12-19-21(46)10-18(44)11-23(19)63-40(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-39,41-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/t27-,28-,29-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42-,43-/m1/s1 LMVOIAASLVOPSW-BFROKHPDSA-O belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Anthocyanidin-3-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidins Carbonyl compounds Catechols Cinnamic acid esters Coumaric acids and derivatives Dimethoxybenzenes Enoate esters Fatty acid esters Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxyphenols Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic cations Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Secondary alcohols Styrenes Tetrahydrofurans 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Dimethoxybenzene Enoate ester Ether Fatty acid ester Fatty acyl Flavonoid-3-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 Oligosaccharide Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Secondary alcohol Styrene Tetrahydrofuran logp 1.92 ALOGPS logs -3.49 ALOGPS solubility 3.17e-01 g/l ALOGPS logp -0.27 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium ChemAxon average_mass 949.8348 ChemAxon mono_mass 949.261377496 ChemAxon smiles COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC5=CC6=C(C=C(O)C=C6O)[O+]=C5C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)=CC(OC)=C1O ChemAxon formula C43H49O24 ChemAxon inchi InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-27-34(52)37(55)41(65-27)61-14-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)39(57)43(67-29)64-26-12-19-21(46)10-18(44)11-23(19)63-40(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-39,41-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/t27-,28-,29-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42-,43-/m1/s1 ChemAxon inchikey LMVOIAASLVOPSW-BFROKHPDSA-O ChemAxon polar_surface_area 376.27 ChemAxon refractivity 229.6 ChemAxon polarizability 92.76 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 22 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 65463 Specdb::MsMs 65464 Specdb::MsMs 65465 Specdb::MsMs 122868 Specdb::MsMs 122869 Specdb::MsMs 122870 Carrot Type 1 specific Daucus carota ssp. sativus 79200 Wild carrot Type 1 specific Daucus carota 4039