1.0 2020-04-02 17:38:12 UTC 2020-04-02 17:38:13 UTC FDB097260 Cyanidin 3-O-arabinoside C21H21O11 449.387 449.107837916 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m0/s1 RKWHWFONKJEUEF-KKKDIUQISA-O belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-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 Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Polyols 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 Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Secondary alcohol logp 1.37 ALOGPS logs -3.00 ALOGPS solubility 4.56e-01 g/l ALOGPS logp 1.06 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1lambda4-chromen-1-ylium ChemAxon average_mass 449.387 ChemAxon mono_mass 449.107837916 ChemAxon smiles OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O ChemAxon formula C21H21O11 ChemAxon inchi InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m0/s1 ChemAxon inchikey RKWHWFONKJEUEF-KKKDIUQISA-O ChemAxon polar_surface_area 173.21 ChemAxon refractivity 110.3 ChemAxon polarizability 40 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 10 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 240295 Specdb::MsMs 240296 Specdb::MsMs 240297 Specdb::MsMs 242350 Specdb::MsMs 242351 Specdb::MsMs 242352 American cranberry Type 1 specific Vaccinium macrocarpon 13750 80.05 80.05 80.05 mg/100 g Apple Type 1 specific Malus pumila 283210 Milk (Cow) Type 2 specific 0.72 0.89 0.55 uM Strawberry Type 1 specific Fragaria X ananassa 3747