1.0 2019-08-21 22:52:36 UTC 2020-04-06 23:42:03 UTC FDB089378 [2,6-dihydroxy-4-(3-hydroxy-7-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-2-yl)phenoxy]dihydroxyoxo-λ⁶-sulfanylium C21H21O15S 545.44 545.05956757 [2,6-dihydroxy-4-(3-hydroxy-7-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-2-yl)phenoxy]dihydroxyoxo-lambda6-sulfanylium 2,6-dihydroxy-4-(3-hydroxy-7-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)phenoxydihydroxyoxo-lambda6-sulfanylium OCC1OC(OC2=CC(=O)C=C3OC(=C(O)C=C23)C2=CC(O)=C(O[S+](O)(O)=O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O15S/c22-6-15-16(27)17(28)18(29)21(35-15)34-14-4-8(23)3-13-9(14)5-12(26)19(33-13)7-1-10(24)20(11(25)2-7)36-37(30,31)32/h1-5,15-18,21-22,27-29H,6H2,(H4-,24,25,26,30,31,32)/p+1 QDGJRVQOZZZZRT-UHFFFAOYSA-O 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-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-hydroxyflavonoids Acetals Cyclic ketones Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Resorcinols Secondary alcohols Vinylogous esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Cyclic ketone Flavonoid o-glycoside Flavonoid-5-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Phenoxy compound Polyol Primary alcohol Resorcinol Secondary alcohol Vinylogous ester logp 0.43 ALOGPS logs -3.39 ALOGPS solubility 2.36e-01 g/l ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 1.7 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [2,6-dihydroxy-4-(3-hydroxy-7-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-chromen-2-yl)phenoxy]dihydroxyoxo-lambda6-sulfanylium ChemAxon average_mass 545.44 ChemAxon mono_mass 545.05956757 ChemAxon smiles OCC1OC(OC2=CC(=O)C=C3OC(=C(O)C=C23)C2=CC(O)=C(O[S+](O)(O)=O)C(O)=C2)C(O)C(O)C1O ChemAxon formula C21H21O15S ChemAxon inchi InChI=1S/C21H20O15S/c22-6-15-16(27)17(28)18(29)21(35-15)34-14-4-8(23)3-13-9(14)5-12(26)19(33-13)7-1-10(24)20(11(25)2-7)36-37(30,31)32/h1-5,15-18,21-22,27-29H,6H2,(H4-,24,25,26,30,31,32)/p+1 ChemAxon inchikey QDGJRVQOZZZZRT-UHFFFAOYSA-O ChemAxon polar_surface_area 253.13 ChemAxon refractivity 124.38 ChemAxon polarizability 49.95 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 1239259 Specdb::MsMs 1239260 Specdb::MsMs 1239261 Specdb::MsMs 2499770 Specdb::MsMs 2499771 Specdb::MsMs 2499772 Specdb::CMs 68122 Specdb::CMs 281582 Specdb::CMs 290991 Specdb::CMs 290992 Specdb::CMs 290993 Specdb::CMs 290994 Specdb::CMs 290995 Specdb::CMs 290996 Specdb::CMs 290997 Specdb::CMs 290998 Specdb::CMs 290999 Specdb::CMs 291000 Specdb::CMs 291001 Specdb::CMs 291002 Specdb::CMs 291003 Specdb::CMs 291004 Specdb::CMs 291005 Specdb::CMs 291006 Specdb::CMs 291007 Specdb::CMs 291008 Specdb::CMs 291009 Specdb::CMs 291010 Specdb::CMs 291011 Specdb::CMs 291012 Specdb::CMs 291013 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823