1.0 2019-08-17 11:49:21 UTC 2020-04-06 23:42:03 UTC FDB083681 7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium C24H21O14 533.417 533.092581776 7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium 7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium OCC1=CC2=C3C(OC(=C2O)C2=CC(O)=C(OC4OC(C(O)C(O)C4O)C(O)=O)C(O)=C2)=CC(O)=CC3=[O+]1 InChI=1S/C24H20O14/c25-6-9-5-10-15-13(35-9)3-8(26)4-14(15)36-20(16(10)29)7-1-11(27)21(12(28)2-7)37-24-19(32)17(30)18(31)22(38-24)23(33)34/h1-5,17-19,22,24-25,30-32H,6H2,(H4-,26,27,28,29,33,34)/p+1 FGUCDHOZSHGQFX-UHFFFAOYSA-O belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Flavonoid O-glucuronides 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 7-hydroxyflavonoids Acetals Aromatic alcohols Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyrans Resorcinols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 3'-hydroxyflavonoid 3-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Flavonoid-4p-o-glucuronide Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Resorcinol Secondary alcohol logp 0.69 ALOGPS logs -2.94 ALOGPS solubility 6.60e-01 g/l ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 2.82 ChemAxon pka_strongest_basic -4 ChemAxon iupac 7-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyphenyl}-6,11-dihydroxy-3-(hydroxymethyl)-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1,3,5(13),6,9,11-hexaen-2-ylium ChemAxon average_mass 533.417 ChemAxon mono_mass 533.092581776 ChemAxon smiles OCC1=CC2=C3C(OC(=C2O)C2=CC(O)=C(OC4OC(C(O)C(O)C4O)C(O)=O)C(O)=C2)=CC(O)=CC3=[O+]1 ChemAxon formula C24H21O14 ChemAxon inchi InChI=1S/C24H20O14/c25-6-9-5-10-15-13(35-9)3-8(26)4-14(15)36-20(16(10)29)7-1-11(27)21(12(28)2-7)37-24-19(32)17(30)18(31)22(38-24)23(33)34/h1-5,17-19,22,24-25,30-32H,6H2,(H4-,26,27,28,29,33,34)/p+1 ChemAxon inchikey FGUCDHOZSHGQFX-UHFFFAOYSA-O ChemAxon polar_surface_area 239.97 ChemAxon refractivity 133.26 ChemAxon polarizability 50.72 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge -2 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 1249135 Specdb::MsMs 1249136 Specdb::MsMs 1249137 Specdb::MsMs 2803669 Specdb::MsMs 2803670 Specdb::MsMs 2803671 Specdb::CMs 50596 Specdb::CMs 61929 Specdb::CMs 236219 Specdb::CMs 236221 Specdb::CMs 236223 Specdb::CMs 236225 Specdb::CMs 236227 Specdb::CMs 236229 Specdb::CMs 236231 Specdb::CMs 236233 Specdb::CMs 236235 Specdb::CMs 236237 Specdb::CMs 236239 Specdb::CMs 236241 Specdb::CMs 236242 Specdb::CMs 236244 Specdb::CMs 236246 Specdb::CMs 236248 Specdb::CMs 236250 Specdb::CMs 236252 Specdb::CMs 236254 Specdb::CMs 236256 Specdb::CMs 236258 Specdb::CMs 236260 Specdb::CMs 236262 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