1.0 2010-04-08 22:12:57 UTC 2019-11-26 03:14:24 UTC FDB017196 Delphinidin 3-rutinoside 5-glucoside Delphinidin 3-rutinoside 5-glucoside is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Delphinidin 3-rutinoside 5-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Delphinidin 3-rutinoside 5-glucoside can be found in eggplant, which makes delphinidin 3-rutinoside 5-glucoside a potential biomarker for the consumption of this food product. Delphinidin 3-O-(6-O-malonyl-beta-D-glucoside) Delphinidin 3-rutinoside-5-glucoside Delphinidin 5-glucoside 3-rutinoside C33H41O21 773.666 773.214033374 7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium 7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium 29837-24-9 CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1 BMDKCVRDDZIEMR-UHFFFAOYSA-O belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Anthocyanidin-5-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 7-hydroxyflavonoids Acetals Anthocyanidin-3-O-glycosides Anthocyanidins Benzene and substituted derivatives Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyrogallols and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzopyran Disaccharide Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Pyrogallol derivative Secondary alcohol logp -0.30 ALOGPS logs -2.36 ALOGPS solubility 3.54e+00 g/l ALOGPS logp -3.6 ChemAxon pka_strongest_acidic 6.61 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium ChemAxon average_mass 773.666 ChemAxon mono_mass 773.214033374 ChemAxon smiles CC1OC(OCC2OC(OC3=CC4=C(OC5OC(CO)C(O)C(O)C5O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C33H41O21 ChemAxon inchi InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1 ChemAxon inchikey BMDKCVRDDZIEMR-UHFFFAOYSA-O ChemAxon polar_surface_area 351.74 ChemAxon refractivity 181.25 ChemAxon polarizability 73.94 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 20 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 108840 Specdb::MsMs 108841 Specdb::MsMs 108842 Specdb::MsMs 176157 Specdb::MsMs 176158 Specdb::MsMs 176159 55334 Eggplant Type 1 specific Solanum melongena 4111