1.0 2010-04-08 22:07:21 UTC 2025-11-18 23:02:58 UTC FDB006897 Cyanidin 3-xylosyl-rutinoside Cyanidin 3-xylosyl-rutinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-xylosyl-rutinoside can be found in redcurrant, which makes cyanidin 3-xylosyl-rutinoside a potential biomarker for the consumption of this food product. C32H39O19 727.6407 727.208554066 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-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,5S,6R)-6-({[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O InChI=1S/C32H38O19/c1-10-28(51-32-25(42)21(38)19(8-33)49-32)24(41)27(44)30(46-10)45-9-20-22(39)23(40)26(43)31(50-20)48-18-7-13-15(36)5-12(34)6-17(13)47-29(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-28,30-33,38-44H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,21-,22+,23-,24-,25+,26+,27+,28-,30+,31+,32-/m0/s1 PXIVKEXGRLABLR-VKXNBMMTSA-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 Anthocyanidins Benzene and substituted derivatives Catechols Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Organic cations Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Oligosaccharide Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol Tetrahydrofuran logp 0.26 ALOGPS logs -2.61 ALOGPS solubility 1.87e+00 g/l ALOGPS logp -2.1 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-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 727.6407 ChemAxon mono_mass 727.208554066 ChemAxon smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ChemAxon formula C32H39O19 ChemAxon inchi InChI=1S/C32H38O19/c1-10-28(51-32-25(42)21(38)19(8-33)49-32)24(41)27(44)30(46-10)45-9-20-22(39)23(40)26(43)31(50-20)48-18-7-13-15(36)5-12(34)6-17(13)47-29(18)11-2-3-14(35)16(37)4-11/h2-7,10,19-28,30-33,38-44H,8-9H2,1H3,(H3-,34,35,36,37)/p+1/t10-,19+,20+,21-,22+,23-,24-,25+,26+,27+,28-,30+,31+,32-/m0/s1 ChemAxon inchikey PXIVKEXGRLABLR-VKXNBMMTSA-O ChemAxon polar_surface_area 311.28 ChemAxon refractivity 173.58 ChemAxon polarizability 69.41 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 18 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 77856 Specdb::MsMs 77857 Specdb::MsMs 77858 Specdb::MsMs 138084 Specdb::MsMs 138085 Specdb::MsMs 138086 Redcurrant Type 1 specific Ribes rubrum 175228