1.0 2026-09-22 23:28:59 UTC 2026-09-22 23:28:59 UTC FDB119078 Myricetin 3-O-glucuronide (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid C21H18O14 494.3592 494.069655284 (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1 MBWOCQLTCWTIJE-ZUGPOPFOSA-N belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Flavonoid-3-O-glucuronides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Chromones Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyranones and derivatives Pyrogallols and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromone Flavone Flavonoid-3-o-glucuronide Flavonoid-3-o-glycoside Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Pyranone Pyrogallol derivative Secondary alcohol Vinylogous acid monosaccharide derivative myricetin O-glucuronide pentahydroxyflavone logp 1.38 ALOGPS logs -2.25 ALOGPS solubility 2.80e+00 g/l ALOGPS logp -0.13 ChemAxon pka_strongest_acidic 2.59 ChemAxon pka_strongest_basic -4 ChemAxon iupac (2S,3S,4S,5R,6S)-6-{[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 494.3592 ChemAxon mono_mass 494.069655284 ChemAxon smiles O[C@@H]1[C@@H](O)[C@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]([C@H]1O)C(O)=O ChemAxon formula C21H18O14 ChemAxon inchi InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1 ChemAxon inchikey MBWOCQLTCWTIJE-ZUGPOPFOSA-N ChemAxon polar_surface_area 243.9 ChemAxon refractivity 111.12 ChemAxon polarizability 44.52 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 273898 Specdb::NmrOneD 273899 Specdb::NmrOneD 273900 Specdb::NmrOneD 273901 Specdb::NmrOneD 273902 Specdb::NmrOneD 273903 Specdb::NmrOneD 273904 Specdb::NmrOneD 273905 Specdb::NmrOneD 273906 Specdb::NmrOneD 273907 Specdb::NmrOneD 273908 Specdb::NmrOneD 273909 Specdb::NmrOneD 273910 Specdb::NmrOneD 273911 Specdb::NmrOneD 273912 Specdb::NmrOneD 273913 Specdb::NmrOneD 273914 Specdb::NmrOneD 273915 Specdb::NmrOneD 273916 Specdb::NmrOneD 273917 Specdb::CMs 1083726 Specdb::MsMs 178824 Specdb::MsMs 178825 Specdb::MsMs 178826 Specdb::MsMs 181146 Specdb::MsMs 181147 Specdb::MsMs 181148