1.0 2010-04-08 22:04:26 UTC 2019-11-26 02:54:31 UTC FDB000084 Phloretin-2'-O-(2''-O-xylosylglucoside) Phloretin-2'-o-(2''-o-xylosylglucoside) 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. Phloretin-2'-o-(2''-o-xylosylglucoside) is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Phloretin-2'-o-(2''-o-xylosylglucoside) can be found in apple, apricot, and pear, which makes phloretin-2'-o-(2''-o-xylosylglucoside) a potential biomarker for the consumption of these food products. Phloretin 2'-O-xylosyl-glucoside C26H32O14 568.5239 568.179205732 1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one 1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one 60-82-2 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1 ZPVXZDCYCDBKAJ-NCMRLHFPSA-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 Cinnamylphenols Disaccharides Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Primary alcohols Resorcinols Secondary alcohols Tetrahydrofurans 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 Cinnamylphenol Disaccharide Flavonoid o-glycoside Glycosyl compound Hydrocarbon derivative Ketone Linear 1,3-diarylpropanoid Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Phenylketone Primary alcohol Resorcinol Secondary alcohol Tetrahydrofuran Vinylogous acid logp -0.29 ALOGPS logs -2.31 ALOGPS solubility 2.78e+00 g/l ALOGPS melting_point 263.5 oC logp -0.16 ChemAxon pka_strongest_acidic 7.87 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1-(2-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one ChemAxon average_mass 568.5239 ChemAxon mono_mass 568.179205732 ChemAxon smiles OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@H]1O ChemAxon formula C26H32O14 ChemAxon inchi InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2,4-5,7-8,17-18,20-30,32-36H,3,6,9-10H2/t17-,18-,20-,21+,22+,23-,24-,25+,26-/m1/s1 ChemAxon inchikey ZPVXZDCYCDBKAJ-NCMRLHFPSA-N ChemAxon polar_surface_area 236.06 ChemAxon refractivity 132.3 ChemAxon polarizability 55.1 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 43944 Specdb::MsMs 43945 Specdb::MsMs 43946 Specdb::MsMs 133116 Specdb::MsMs 133117 Specdb::MsMs 133118 Specdb::MsMs 3596608 Specdb::MsMs 3596609 Specdb::MsMs 3596610 Specdb::MsMs 3596611 Specdb::MsMs 3596612 Specdb::MsMs 3596613 Apple Type 1 specific Malus pumila 283210 1.984184 4.199999809 0.173000008 mg/100 g Apple cider Type 2 specific Apricot Type 1 specific Prunus armeniaca 36596 0.0 0.0 0.0 mg/100 g Fruit juice Type 2 specific Pear Type 1 specific Pyrus communis 23211 0.0 0.0 0.0 mg/100 g