1.02010-04-08 22:09:15 UTC2019-11-26 03:03:59 UTCFDB010691Divanillyltetrahydrofuran ferulateConstituent of Diospyros kaki (Japanese persimmon). Divanillyltetrahydrofuran ferulate is found in fruits.Divanillyltetrahydrofuran ferulateC30H32O8520.5703520.2097184-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate96917-11-2COC1=C(O)C=CC(CC2COCC2CC2=CC(OC)=C(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C=C2)=C1InChI=1S/C30H32O8/c1-34-27-14-19(4-8-24(27)31)7-11-30(33)38-26-10-6-21(16-29(26)36-3)13-23-18-37-17-22(23)12-20-5-9-25(32)28(15-20)35-2/h4-11,14-16,22-23,31-32H,12-13,17-18H2,1-3H3/b11-7+WUMFMXNTYLFVSJ-YRNVUSSQSA-N belongs to the class of organic compounds known as 9,9'-epoxylignans. These are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group).9,9'-epoxylignansOrganic compoundsLignans, neolignans and related compoundsFuranoid lignansTetrahydrofuran lignansAromatic heteromonocyclic compounds1-hydroxy-2-unsubstituted benzenoidsAlkyl aryl ethersAnisolesCarbonyl compoundsCinnamic acid estersCoumaric acids and derivativesDialkyl ethersEnoate estersFatty acid estersHydrocarbon derivativesMethoxybenzenesMethoxyphenolsMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsPhenol estersPhenoxy compoundsStyrenesTetrahydrofurans1-hydroxy-2-unsubstituted benzenoid9,9p-epoxylignanAlkyl aryl etherAlpha,beta-unsaturated carboxylic esterAnisoleAromatic heteromonocyclic compoundBenzenoidCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCinnamic acid esterCinnamic acid or derivativesCoumaric acid or derivativesDialkyl etherEnoate esterEtherFatty acid esterFatty acylHydrocarbon derivativeHydroxycinnamic acid or derivativesMethoxybenzeneMethoxyphenolMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePhenolPhenol esterPhenol etherPhenoxy compoundStyreneTetrahydrofuranlogp4.65logs-5.66solubility1.15e-03 g/lmelting_pointMp 184-185°logp5.54pka_strongest_acidic9.72pka_strongest_basic-3.9iupac4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateaverage_mass520.5703mono_mass520.209718smilesCOC1=C(O)C=CC(CC2COCC2CC2=CC(OC)=C(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C=C2)=C1formulaC30H32O8inchiInChI=1S/C30H32O8/c1-34-27-14-19(4-8-24(27)31)7-11-30(33)38-26-10-6-21(16-29(26)36-3)13-23-18-37-17-22(23)12-20-5-9-25(32)28(15-20)35-2/h4-11,14-16,22-23,31-32H,12-13,17-18H2,1-3H3/b11-7+inchikeyWUMFMXNTYLFVSJ-YRNVUSSQSA-Npolar_surface_area103.68refractivity143.79polarizability55.96rotatable_bond_count11acceptor_count7donor_count2physiological_charge0formal_charge0Specdb::CMs10851Specdb::CMs42935Specdb::MsMs128136Specdb::MsMs128137Specdb::MsMs128138Specdb::MsMs2397657Specdb::MsMs2397658Specdb::MsMs2397659Specdb::MsMs69789Specdb::MsMs69790Specdb::MsMs69791Specdb::MsMs2541470Specdb::MsMs2541471Specdb::MsMs2541472HMDB32730#<Reference:0x0000555675af6538>FruitsUnknowngeneric