1.0 2010-04-08 22:05:30 UTC 2025-11-18 22:40:02 UTC FDB002725 Cyanidin 3-sophoroside 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium can be found in a number of food items such as rubus (blackberry, raspberry), cloudberry, redcurrant, and sweet cherry, which makes 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium a potential biomarker for the consumption of these food products. Cyanidin 3-O-sophoroside Cyanidin 3-sophoroside Mecocyanin Mekocyanin C27H31O16 611.5254 611.161209944 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 4453-78-5 OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1 SXYMMDGPXYVCER-UHFFFAOYSA-O belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group. Alpha-chloroketones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic acyclic compounds Alkyl bromides Alkyl chlorides Hydrocarbon derivatives Organic oxides Organobromides Organochlorides Aliphatic acyclic compound Alkyl bromide Alkyl chloride Alkyl halide Alpha-chloroketone Hydrocarbon derivative Organic oxide Organobromide Organochloride Organohalogen compound logp -0.14 ALOGPS logs -2.55 ALOGPS solubility 1.84e+00 g/l ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium ChemAxon average_mass 611.5254 ChemAxon mono_mass 611.161209944 ChemAxon smiles OCC1OC(OC2C(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O ChemAxon formula C27H31O16 ChemAxon inchi InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1 ChemAxon inchikey SXYMMDGPXYVCER-UHFFFAOYSA-O ChemAxon polar_surface_area 272.59 ChemAxon refractivity 148.67 ChemAxon polarizability 58.2 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 106464 Specdb::MsMs 106465 Specdb::MsMs 106466 Specdb::MsMs 173229 Specdb::MsMs 173230 Specdb::MsMs 173231 Specdb::MsMs 2374380 Specdb::MsMs 2374381 Specdb::MsMs 2374382 Specdb::CMs 50919 Specdb::CMs 63676 Specdb::CMs 519883 Specdb::CMs 519884 Specdb::CMs 519885 Specdb::CMs 519886 Specdb::CMs 519887 Specdb::CMs 519888 Specdb::CMs 519889 Specdb::CMs 519890 Specdb::CMs 519891 Specdb::CMs 519892 Specdb::CMs 519893 Specdb::CMs 519894 Specdb::CMs 519895 Specdb::CMs 519896 Specdb::CMs 519897 Specdb::CMs 519898 Specdb::CMs 519899 Specdb::CMs 519900 Specdb::CMs 519901 Specdb::CMs 519902 Specdb::CMs 519903 Specdb::CMs 519904 Specdb::CMs 519905 Black chokeberry Type 1 specific Photinia melanocarpa 661339 0.0 0.0 0.0 mg/100 g Black elderberry Type 1 specific Sambucus nigra 4202 0.0 0.0 0.0 mg/100 g Blackcurrant Type 1 specific Ribes nigrum 78511 0.0 0.0 0.0 mg/100 g Cloudberry Type 1 specific Rubus chamaemorus 57936 0.425784 0.425783992 0.425783992 mg/100 g Globe artichoke Type 1 specific Cynara scolymus 59895 Gooseberry Type 1 specific Ribes uva-crispa 135518 0.0 0.0 0.0 mg/100 g Guava Type 1 specific Psidium guajava 120290 Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 0.0 0.0 0.0 mg/100 g Red raspberry Type 1 specific Rubus idaeus 32247 18.921521 36.907041345 0.936000017 mg/100 g Redcurrant Type 1 specific Ribes rubrum 175228 1.314774 2.62954805 0.0 mg/100 g Rose hip Type 1 specific Rosa 3764 Rubus (Blackberry, Raspberry) Type 1 specific Rubus 23216 0.0 0.0 0.0 mg/100 g Scarlet bean Type 1 specific Phaseolus coccineus 3886 Sour cherry Type 1 specific Prunus cerasus 140311 Strawberry Type 1 specific Fragaria X ananassa 3747 0.0 0.0 0.0 mg/100 g Sweet cherry Type 1 specific Prunus avium 42229 0.0 0.0 0.0 mg/100 g