1.0 2010-04-08 22:07:16 UTC 2025-11-18 23:02:36 UTC FDB006712 Mesocyanin Mesocyanin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Mesocyanin can be found in sour cherry, which makes mesocyanin a potential biomarker for the consumption of this food product. C27H31ClO16 646.98 646.1300626 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-oxidophenyl)-1λ⁴-chromen-1-ylium hydrochloride 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-oxidophenyl)-1λ⁴-chromen-1-ylium hydrochloride Cl.[H][C@]1(CO)O[C@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC([O-])=C(O)C=C2)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C27H30O16.ClH/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);1H/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27+;/m1./s1 SGNFWBVNFUISGD-XACLPQKHSA-N 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 Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic chloride salts Organic zwitterions Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 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 Disaccharide Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic chloride salt Organic oxygen compound Organic salt Organic zwitterion Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol logp -0.17 ALOGPS logs -2.56 ALOGPS solubility 1.85e+00 g/l ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-oxidophenyl)-1λ⁴-chromen-1-ylium hydrochloride ChemAxon average_mass 646.98 ChemAxon mono_mass 646.1300626 ChemAxon smiles Cl.[H][C@]1(CO)O[C@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC([O-])=C(O)C=C2)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O ChemAxon formula C27H31ClO16 ChemAxon inchi InChI=1S/C27H30O16.ClH/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);1H/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27+;/m1./s1 ChemAxon inchikey SGNFWBVNFUISGD-XACLPQKHSA-N ChemAxon polar_surface_area 275.42 ChemAxon refractivity 159.22 ChemAxon polarizability 56.75 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 62052 Specdb::MsMs 62053 Specdb::MsMs 62054 Specdb::MsMs 118710 Specdb::MsMs 118711 Specdb::MsMs 118712 Sour cherry Type 1 specific Prunus cerasus 140311