1.02010-04-08 22:04:31 UTC2019-11-26 02:54:38 UTCFDB0003297-Oxomatairesinol7-oxomatairesinol is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. 7-oxomatairesinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-oxomatairesinol can be found in sesame, which makes 7-oxomatairesinol a potential biomarker for the consumption of this food product.C20H20O7372.3686372.120902994(4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one(4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-oneCOC1=CC(C[C@H]2COC(=O)C2C(=O)C2=CC=C(O)C(OC)=C2)=CC=C1OInChI=1S/C20H20O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18,21-22H,7,10H2,1-2H3/t13-,18?/m0/s1IHQUAAXBXPJDEX-FVRDMJKUSA-N belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.Dibenzylbutyrolactone lignansOrganic compoundsLignans, neolignans and related compoundsFuranoid lignansTetrahydrofuran lignansAromatic heteromonocyclic compounds1,3-dicarbonyl compounds1-hydroxy-2-unsubstituted benzenoidsAlkyl aryl ethersAlkyl-phenylketonesAnisolesAryl alkyl ketonesBenzoyl derivativesCarboxylic acid estersGamma butyrolactonesHydrocarbon derivativesLignan lactonesMethoxybenzenesMethoxyphenolsMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsPhenoxy compoundsTetrahydrofurans1,3-dicarbonyl compound1-hydroxy-2-unsubstituted benzenoidAlkyl aryl etherAlkyl-phenylketoneAnisoleAromatic heteromonocyclic compoundAryl alkyl ketoneAryl ketoneBenzenoidBenzoylCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDibenzylbutyrolactoneEtherGamma butyrolactoneHydrocarbon derivativeKetoneLactoneLignan lactoneMethoxybenzeneMethoxyphenolMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePhenolPhenol etherPhenoxy compoundPhenylketoneTetrahydrofuranlogp3.17logs-4.31solubility1.82e-02 g/llogp2.66pka_strongest_acidic8.21pka_strongest_basic-4.6iupac(4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-oneaverage_mass372.3686mono_mass372.120902994smilesCOC1=CC(C[C@H]2COC(=O)C2C(=O)C2=CC=C(O)C(OC)=C2)=CC=C1OformulaC20H20O7inchiInChI=1S/C20H20O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18,21-22H,7,10H2,1-2H3/t13-,18?/m0/s1inchikeyIHQUAAXBXPJDEX-FVRDMJKUSA-Npolar_surface_area102.29refractivity96.47polarizability37.31rotatable_bond_count6acceptor_count6donor_count2physiological_charge0formal_charge0Specdb::MsMs45189Specdb::MsMs45190Specdb::MsMs45191Specdb::MsMs176517Specdb::MsMs176518Specdb::MsMs176519Specdb::MsMs3597043Specdb::MsMs3597044Specdb::MsMs3597045Specdb::MsMs3597046Specdb::MsMs3597047Specdb::MsMs3597048SesameType 1specificSesamum orientale41820.7070.7070000170.707000017mg/100 g