1.0 2010-04-08 22:10:19 UTC 2019-11-26 03:07:28 UTC FDB012725 Myricetin 3'-glucoside Occurs in green tea (Thea sinensis) and blackcurrant (Ribes nigrum). Myricetin 3'-glucoside is found in tea and fruits. 3'-(Glucopyranosyloxy)-3,4',5,5',7-pentahydroxy-flavone 3'-(Glucopyranosyloxy)-3,4',5,5',7-pentahydroxyflavone Cannabiscitrin Flavone, 3'-(glucopyranosyloxy)-3,4',5,5',7-pentahydroxy- Myricetin 3'-glucoside C21H20O13 480.3757 480.090390726 2-(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5,7-trihydroxy-4H-chromen-4-one 2-(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5,7-trihydroxychromen-4-one 520-14-9 OCC1OC(OC2=CC(=CC(O)=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2 ZJYAVUPWMNHHEU-UHFFFAOYSA-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 heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Catechols Chromones Flavonols Heteroaromatic compounds Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavone 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Chromone Flavone Flavonoid o-glycoside Flavonoid-3p-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 Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.44 ALOGPS logs -2.33 ALOGPS solubility 2.23e+00 g/l ALOGPS melting_point Mp 220° (softens at 210°) logp -0.42 ChemAxon pka_strongest_acidic 6.44 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5,7-trihydroxy-4H-chromen-4-one ChemAxon average_mass 480.3757 ChemAxon mono_mass 480.090390726 ChemAxon smiles OCC1OC(OC2=CC(=CC(O)=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O ChemAxon formula C21H20O13 ChemAxon inchi InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2 ChemAxon inchikey ZJYAVUPWMNHHEU-UHFFFAOYSA-N ChemAxon polar_surface_area 226.83 ChemAxon refractivity 110.99 ChemAxon polarizability 44.71 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24944 Specdb::CMs 43839 Specdb::CMs 145976 Specdb::NmrOneD 125938 Specdb::NmrOneD 125939 Specdb::NmrOneD 125940 Specdb::NmrOneD 125941 Specdb::NmrOneD 125942 Specdb::NmrOneD 125943 Specdb::NmrOneD 125944 Specdb::NmrOneD 125945 Specdb::NmrOneD 125946 Specdb::NmrOneD 125947 Specdb::NmrOneD 125948 Specdb::NmrOneD 125949 Specdb::NmrOneD 125950 Specdb::NmrOneD 125951 Specdb::NmrOneD 125952 Specdb::NmrOneD 125953 Specdb::NmrOneD 125954 Specdb::NmrOneD 125955 Specdb::NmrOneD 125956 Specdb::NmrOneD 125957 Specdb::MsMs 98484 Specdb::MsMs 98485 Specdb::MsMs 98486 Specdb::MsMs 163413 Specdb::MsMs 163414 Specdb::MsMs 163415 Specdb::MsMs 3053093 Specdb::MsMs 3053094 Specdb::MsMs 3053095 Specdb::MsMs 3114296 Specdb::MsMs 3114297 Specdb::MsMs 3114298 HMDB34359 #<Reference:0x000055ce33384b70> Black tea Type 1 Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442