1.0 2010-04-08 22:04:26 UTC 2019-11-26 02:54:31 UTC FDB000086 3-Hydroxyphloretin 2'-O-glucoside 3-hydroxyphloretin 2'-o-glucoside is a member of the class of compounds known as flavonoid o-glycosides. Flavonoid o-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 3-hydroxyphloretin 2'-o-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3-hydroxyphloretin 2'-o-glucoside can be found in apple, which makes 3-hydroxyphloretin 2'-o-glucoside a potential biomarker for the consumption of this food product. C21H24O11 452.4087 452.13186161 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18-,19+,20-,21-/m1/s1 AONTYURQWYQJNQ-QNDFHXLGSA-N belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Flavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2'-Hydroxy-dihydrochalcones Acetals Alkyl-phenylketones Aryl alkyl ketones Benzoyl derivatives Butyrophenones Catechols Cinnamylphenols Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Resorcinols Secondary alcohols Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2'-hydroxy-dihydrochalcone Acetal Alcohol Alkyl-phenylketone Aromatic heteromonocyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzoyl Butyrophenone Catechol Cinnamylphenol Flavonoid o-glycoside Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Ketone Linear 1,3-diarylpropanoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Phenylketone Polyol Primary alcohol Resorcinol Secondary alcohol Vinylogous acid logp 0.27 ALOGPS logs -2.50 ALOGPS solubility 1.44e+00 g/l ALOGPS logp 0.67 ChemAxon pka_strongest_acidic 7.86 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one ChemAxon average_mass 452.4087 ChemAxon mono_mass 452.13186161 ChemAxon smiles [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O ChemAxon formula C21H24O11 ChemAxon inchi InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18-,19+,20-,21-/m1/s1 ChemAxon inchikey AONTYURQWYQJNQ-QNDFHXLGSA-N ChemAxon polar_surface_area 197.37 ChemAxon refractivity 107.83 ChemAxon polarizability 43.3 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 106485 Specdb::MsMs 106486 Specdb::MsMs 106487 Specdb::MsMs 173253 Specdb::MsMs 173254 Specdb::MsMs 173255 Specdb::MsMs 3596620 Specdb::MsMs 3596621 Specdb::MsMs 3596622 Specdb::MsMs 3596623 Specdb::MsMs 3596624 Specdb::MsMs 3596625 Apple Type 1 specific Malus pumila 283210 0.039108 0.117323785 0.0 mg/100 g