1.0 2020-03-10 17:03:41 UTC 2020-03-13 22:44:01 UTC BMDB0096251 BMDB96251 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. Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoid O-glucuronides 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 Aromatic heteropolycyclic compounds logp 0.69 ALOGPS logs -2.94 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 number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes 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 FDB083681