1.02010-04-08 22:04:31 UTC2019-11-26 02:54:37 UTCFDB00030724-Methylcholestanol ferulate24-methylcholestanol ferulate is a member of the class of compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. 24-methylcholestanol ferulate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 24-methylcholestanol ferulate can be found in corn, which makes 24-methylcholestanol ferulate a potential biomarker for the consumption of this food product.C38H58O4578.8647578.433510344(2S,5S,7S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate(2S,5S,7S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateCOC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5C4CC[C@@]3([H])C2)[C@H](C)CCC(C)C(C)C)=C1InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25?,26-,28+,29+,30?,31-,32?,33?,37+,38-/m1/s1NLHPCZDTMWKEFC-CQDFPANQSA-N belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.Steroid estersOrganic compoundsLipids and lipid-like moleculesSteroids and steroid derivativesSteroid estersAromatic homopolycyclic compounds1-hydroxy-2-unsubstituted benzenoidsAlkyl aryl ethersAnisolesCarbonyl compoundsCinnamic acid estersCoumaric acids and derivativesEnoate estersHydrocarbon derivativesMethoxybenzenesMethoxyphenolsMonocarboxylic acids and derivativesOrganic oxidesPhenoxy compoundsStyrenes1-hydroxy-2-unsubstituted benzenoidAlkyl aryl etherAlpha,beta-unsaturated carboxylic esterAnisoleAromatic homopolycyclic compoundBenzenoidCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCinnamic acid esterCinnamic acid or derivativesCoumaric acid or derivativesEnoate esterEtherHydrocarbon derivativeHydroxycinnamic acid or derivativesMethoxybenzeneMethoxyphenolMonocarboxylic acid or derivativesMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganooxygen compoundPhenolPhenol etherPhenoxy compoundSteroid esterStyrenelogp7.77logs-8.05solubility5.10e-06 g/llogp10.38pka_strongest_acidic9.87pka_strongest_basic-4.9iupac(2S,5S,7S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateaverage_mass578.8647mono_mass578.433510344smilesCOC1=C(O)C=CC(\C=C\C(=O)O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CCC5C4CC[C@@]3([H])C2)[C@H](C)CCC(C)C(C)C)=C1formulaC38H58O4inchiInChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25?,26-,28+,29+,30?,31-,32?,33?,37+,38-/m1/s1inchikeyNLHPCZDTMWKEFC-CQDFPANQSA-Npolar_surface_area55.76refractivity172.33polarizability72.8rotatable_bond_count10acceptor_count3donor_count1physiological_charge0formal_charge0Specdb::MsMs61998Specdb::MsMs61999Specdb::MsMs62000Specdb::MsMs118647Specdb::MsMs118648Specdb::MsMs118649Specdb::MsMs3596983Specdb::MsMs3596984Specdb::MsMs3596985Specdb::MsMs3596986Specdb::MsMs3596987Specdb::MsMs3596988AmaranthType 1specificAmaranthus3564Annual wild riceType 1specificZizania aquatica75727BarleyType 1specificHordeum vulgare4513Breakfast cerealType 2specificBulgurType 2specificCereals and cereal productsUnknowngenericCommon buckwheatType 1specificFagopyrum esculentum3617Common wheatType 1specificTriticum aestivum4565CornType 1specificZea mays4577100.0100.0100.0mg/100 gFlourType 2specificHard wheatType 1specificTriticum durum4567MilletType 1specificPanicum miliaceum4540OatType 1specificAvena sativa4498Oriental wheatType 1specificTriticum turanicum376534QuinoaType 1specificChenopodium quinoa63459Red riceType 1specificOryza rufipogon4529RiceType 1specificOryza sativa4530RyeType 1specificSecale cereale4550SorghumType 1specificSorghum bicolor4558Soy beanType 1specificGlycine max3847SpeltType 1specificTriticum spelta58933Tartary buckwheatType 1specificFagopyrum tataricum62330TeffType 1specificEragrostis tef110835TriticaleType 1specificX Triticosecale rimpauiWheatType 1specificTriticum4564Wild riceType 1specificZizania15949