1.02019-10-15 19:35:27 UTC2019-10-15 19:35:28 UTCFDB093582Catechin 7-glucuronideC21H22O12466.395466.111126148(2S,3S,4S,5R,6S)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6S)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid[H][C@]1(O)CC2=C(O)C=C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1InChI=1S/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/t13-,15-,16-,17+,18+,19-,21+/m0/s1FDWDKTKDGDLDTP-QCBBCZTKSA-NThis compound belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.Flavonoid-7-O-glucuronidesOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsFlavonoid glycosidesAromatic heteropolycyclic compounds1-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3'-hydroxyflavonoids3-hydroxyflavonoids4'-hydroxyflavonoids5-hydroxyflavonoidsAcetalsAlkyl aryl ethersBenzene and substituted derivativesBeta hydroxy acids and derivativesCarbonyl compoundsCarboxylic acidsCatechinsCatecholsFlavonoid-7-O-glycosidesHexosesHydrocarbon derivativesMonocarboxylic acids and derivativesO-glucuronidesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPhenolic glycosidesPolyolsPyransSecondary alcohols1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid1-o-glucuronide3'-hydroxyflavonoid3-hydroxyflavonoid4'-hydroxyflavonoid5-hydroxyflavonoidAcetalAlcoholAlkyl aryl etherAromatic heteropolycyclic compoundBenzenoidBenzopyranBeta-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCatechinCatecholChromaneEtherFlavanFlavan-3-olFlavonoid-7-o-glucuronideFlavonoid-7-o-glycosideGlucuronic acid or derivativesGlycosyl compoundHexose monosaccharideHydrocarbon derivativeHydroxy acidHydroxyflavonoidMonocarboxylic acid or derivativesMonocyclic benzene moietyMonosaccharideO-glucuronideO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolPhenolic glycosidePolyolPyranSecondary alcohollogp0.04logs-2.24solubility2.68e+00 g/llogp-0.15pka_strongest_acidic2.84pka_strongest_basic-3.7iupac(2S,3S,4S,5R,6S)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidaverage_mass466.395mono_mass466.111126148smiles[H][C@]1(O)CC2=C(O)C=C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1formulaC21H22O12inchiInChI=1S/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/t13-,15-,16-,17+,18+,19-,21+/m0/s1inchikeyFDWDKTKDGDLDTP-QCBBCZTKSA-Npolar_surface_area206.6refractivity106.01polarizability44.37rotatable_bond_count4acceptor_count12donor_count8physiological_charge-1formal_charge0Specdb::CMs136197Specdb::CMs143931Specdb::MsMs2418496Specdb::MsMs2418497Specdb::MsMs2418498Specdb::MsMs2543735Specdb::MsMs2543736Specdb::MsMs2543737Specdb::NmrOneD71412Specdb::NmrOneD71413Specdb::NmrOneD71414Specdb::NmrOneD71415Specdb::NmrOneD71416Specdb::NmrOneD71417Specdb::NmrOneD71418Specdb::NmrOneD71419Specdb::NmrOneD71420Specdb::NmrOneD71421Specdb::NmrOneD71422Specdb::NmrOneD71423Specdb::NmrOneD71424Specdb::NmrOneD71425Specdb::NmrOneD71426Specdb::NmrOneD71427Specdb::NmrOneD71428Specdb::NmrOneD71429Specdb::NmrOneD71430Specdb::NmrOneD71431FOBI:030462