1.0 2010-04-08 22:10:19 UTC 2019-11-26 03:07:27 UTC FDB012723 Myricetin 3-galactoside Occurs in Thea sinensis (tea) and other plants. Myricetin 3-galactoside is found in allspice and tea. 3,3',4',5,5',7-Hexahydroxyflavone 3-O-b-D-galactopyranoside Myricetin 3-galactoside Myricetin 3-O-b-D-galactopyranoside Myricetin 3-O-beta-D-galactopyranoside Myricetin 3-O-galactoside Myricetin-3-O-b-D-galactoside Myricetin-3-O-beta-D-galactoside Myricetin-3-O-β-D-galactoside C21H20O13 480.3757 480.090390726 5,7-dihydroxy-3-{[(2S,3R,4S,5R,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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)chromen-4-one 15648-86-9 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-MGMURXEASA-N belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-3-O-glycosides 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 Chromones Flavones Heteroaromatic compounds Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyranones and derivatives Pyrogallols and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzopyran Chromone Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Pyran Pyranone Pyrogallol derivative Secondary alcohol Vinylogous acid beta-D-galactoside glycosyloxyflavone monosaccharide derivative pentahydroxyflavone logp 0.49 ALOGPS logs -2.32 ALOGPS solubility 2.31e+00 g/l ALOGPS melting_point Mp 198-201° logp -0.45 ChemAxon pka_strongest_acidic 6.37 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5,7-dihydroxy-3-{[(2S,3R,4S,5R,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-MGMURXEASA-N ChemAxon polar_surface_area 226.83 ChemAxon refractivity 111.26 ChemAxon polarizability 44.22 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 125918 Specdb::NmrOneD 125919 Specdb::NmrOneD 125920 Specdb::NmrOneD 125921 Specdb::NmrOneD 125922 Specdb::NmrOneD 125923 Specdb::NmrOneD 125924 Specdb::NmrOneD 125925 Specdb::NmrOneD 125926 Specdb::NmrOneD 125927 Specdb::NmrOneD 125928 Specdb::NmrOneD 125929 Specdb::NmrOneD 125930 Specdb::NmrOneD 125931 Specdb::NmrOneD 125932 Specdb::NmrOneD 125933 Specdb::NmrOneD 125934 Specdb::NmrOneD 125935 Specdb::NmrOneD 125936 Specdb::NmrOneD 125937 Specdb::CMs 19637 Specdb::CMs 43838 Specdb::CMs 154162 Specdb::MsMs 61365 Specdb::MsMs 61366 Specdb::MsMs 61367 Specdb::MsMs 117888 Specdb::MsMs 117889 Specdb::MsMs 117890 Specdb::MsMs 439937 Specdb::MsMs 439938 Specdb::MsMs 440528 Specdb::MsMs 450195 Specdb::MsMs 450196 Specdb::MsMs 450197 Specdb::MsMs 450198 Specdb::MsMs 450199 Specdb::MsMs 450200 Specdb::MsMs 452262 Specdb::MsMs 452263 Specdb::MsMs 2236684 Specdb::MsMs 2236700 Specdb::MsMs 2238747 Specdb::MsMs 2238830 Specdb::MsMs 2242855 Specdb::MsMs 2242976 Specdb::MsMs 2375534 Specdb::MsMs 2375535 HMDB34358 #<Reference:0x000055ce33498188> Allspice Type 1 specific Pimenta dioica 375272 American cranberry Type 1 specific Vaccinium macrocarpon 13750 20400.0 20400.0 20400.0 mg/100 g Black tea Type 1 0.0 0.0 0.0 mg/100 g Eggplant Type 1 specific Solanum melongena 4111 Green tea Type 1 0.0 0.0 0.0 mg/100 g Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442 0.0 0.0 0.0 mg/100 g