1.0 2010-04-08 22:12:47 UTC 2025-11-19 01:51:25 UTC FDB017001 Myricetin 3-glucoside Myricetin 3-glucoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Myricetin 3-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Myricetin 3-glucoside can be found in a number of food items such as blackcurrant, common grape, highbush blueberry, and tea, which makes myricetin 3-glucoside a potential biomarker for the consumption of these food products. Isomyricitrin Myricetin 3-O-glucoside C21H20O13 480.3757 480.090390726 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)chromen-4-one 19833-12-6 OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1 FOHXFLPXBUAOJM-LIBJPBHASA-N belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Anthocyanidin-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'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidins Dimethoxybenzenes Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxyphenols O-glycosyl compounds Organic cations Oxacyclic compounds Pentoses Phenoxy compounds Primary alcohols Secondary alcohols Tetrahydrofurans 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Dimethoxybenzene Ether Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pentose monosaccharide Phenol Phenol ether Phenoxy compound Primary alcohol Secondary alcohol Tetrahydrofuran logp 0.49 ALOGPS logs -2.32 ALOGPS solubility 2.31e+00 g/l ALOGPS melting_point Mp 275-277° logp -0.45 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one ChemAxon average_mass 480.3757 ChemAxon mono_mass 480.090390726 ChemAxon smiles OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C21H20O13 ChemAxon inchi InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1 ChemAxon inchikey FOHXFLPXBUAOJM-LIBJPBHASA-N ChemAxon polar_surface_area 226.83 ChemAxon refractivity 111.26 ChemAxon polarizability 44.21 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1083389 Specdb::MsMs 48900 Specdb::MsMs 48901 Specdb::MsMs 48902 Specdb::MsMs 174750 Specdb::MsMs 174751 Specdb::MsMs 174752 Specdb::MsMs 3606119 Specdb::MsMs 3606120 Specdb::MsMs 3606121 Specdb::MsMs 3606122 Specdb::MsMs 3606123 Specdb::MsMs 3606124 Specdb::EiMs 2480 Specdb::NmrOneD 266408 Specdb::NmrOneD 266409 Specdb::NmrOneD 266410 Specdb::NmrOneD 266411 Specdb::NmrOneD 266412 Specdb::NmrOneD 266413 Specdb::NmrOneD 266414 Specdb::NmrOneD 266415 Specdb::NmrOneD 266416 Specdb::NmrOneD 266417 Specdb::NmrOneD 266418 Specdb::NmrOneD 266419 Specdb::NmrOneD 266420 Specdb::NmrOneD 266421 Specdb::NmrOneD 266422 Specdb::NmrOneD 266423 Specdb::NmrOneD 266424 Specdb::NmrOneD 266425 Specdb::NmrOneD 266426 Specdb::NmrOneD 266427 Black tea Type 1 0.0 0.0 0.0 mg/100 g Blackcurrant Type 1 specific Ribes nigrum 78511 1.456604 2.716981173 0.196226403 mg/100 g Common grape Type 1 specific Vitis vinifera 29760 Green tea Type 1 0.0 0.0 0.0 mg/100 g Herbal tea Type 1 Highbush blueberry Type 1 specific Vaccinium corymbosum 69266 Red tea Type 1 Redcurrant Type 1 specific Ribes rubrum 175228 0.060377 0.060377356 0.060377356 mg/100 g Tea Type 1 specific Camellia sinensis 4442 0.0 0.0 0.0 mg/100 g