1.0 2010-04-08 22:04:26 UTC 2019-11-26 02:54:31 UTC FDB000085 3-Hydroxyphloretin 2'-O-xylosyl-glucoside 3-hydroxyphloretin 2'-o-xylosyl-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-xylosyl-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3-hydroxyphloretin 2'-o-xylosyl-glucoside can be found in apple, which makes 3-hydroxyphloretin 2'-o-xylosyl-glucoside a potential biomarker for the consumption of this food product. C26H32O15 584.5233 584.174120354 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)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-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one [H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1 ILXISCCVBSLKSX-SUFHHTCNSA-N belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Biflavonoids and polyflavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Benzene and substituted derivatives Catechins Catechols Hexoses Hydrocarbon derivatives Ketals O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranochromenes Pyranoflavonoids Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Bi- and polyflavonoid skeleton Catechin Catechol Chromane Ether Flavan Flavan-3-ol Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Ketal Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Pyranochromene Pyranoflavonoid Secondary alcohol logp -0.35 ALOGPS logs -2.33 ALOGPS solubility 2.75e+00 g/l ALOGPS logp -0.47 ChemAxon pka_strongest_acidic 7.86 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one ChemAxon average_mass 584.5233 ChemAxon mono_mass 584.174120354 ChemAxon smiles [H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C26H32O15 ChemAxon inchi InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1,3,5-7,16,18,20-28,30-37H,2,4,8-9H2/t16-,18-,20+,21-,22+,23-,24-,25+,26-/m1/s1 ChemAxon inchikey ILXISCCVBSLKSX-SUFHHTCNSA-N ChemAxon polar_surface_area 256.29 ChemAxon refractivity 134.28 ChemAxon polarizability 55.87 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 64194 Specdb::MsMs 64195 Specdb::MsMs 64196 Specdb::MsMs 121284 Specdb::MsMs 121285 Specdb::MsMs 121286 Specdb::MsMs 3596614 Specdb::MsMs 3596615 Specdb::MsMs 3596616 Specdb::MsMs 3596617 Specdb::MsMs 3596618 Specdb::MsMs 3596619 Apple Type 1 specific Malus pumila 283210 0.0 0.0 0.0 mg/100 g