1.02010-04-08 22:04:30 UTC2019-11-26 02:54:36 UTCFDB0002493-Feruloylquinic acid3-feruloylquinic acid belongs to quinic acids and derivatives class of compounds. Those are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. 3-feruloylquinic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 3-feruloylquinic acid can be found in a number of food items such as carrot, peach (variety), apricot, and pear, which makes 3-feruloylquinic acid a potential biomarker for the consumption of these food products. .C17H20O9368.3353368.110732238(1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid(1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acidCOC1=CC(\C=C\C(=O)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O)C(O)=O)=CC=C1OInChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15+,17-/m1/s1RAGZUCNPTLULOL-KQJPBSFVSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.Phenolic glycosidesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbohydrates and carbohydrate conjugatesAromatic heteromonocyclic compoundsAcetalsAlkyl glycosidesBeta hydroxy acids and derivativesCarbonyl compoundsCarboxylic acid estersCarboxylic acidsDicarboxylic acids and derivativesFatty acyl glycosides of mono- and disaccharidesGamma butyrolactonesHydrocarbon derivativesMonosaccharidesO-glucuronidesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPhenol ethersPhenoxy compoundsPolyolsPyransSecondary alcoholsTetrahydrofurans1-o-glucuronideAcetalAlcoholAlkyl glycosideAromatic heteromonocyclic compoundBenzenoidBeta-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterDicarboxylic acid or derivativesFatty acylFatty acyl glycosideFatty acyl glycoside of mono- or disaccharideGamma butyrolactoneGlucuronic acid or derivativesHydrocarbon derivativeHydroxy acidLactoneMonocyclic benzene moietyMonosaccharideO-glucuronideO-glycosyl compoundOrganic oxideOrganoheterocyclic compoundOxacycleOxanePhenol etherPhenolic glycosidePhenoxy compoundPolyolPyranSecondary alcoholTetrahydrofuranlogp0.23logs-2.08solubility3.04e+00 g/llogp-0.12pka_strongest_acidic3.33pka_strongest_basic-3.2iupac(1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acidaverage_mass368.3353mono_mass368.110732238smilesCOC1=CC(\C=C\C(=O)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O)C(O)=O)=CC=C1OformulaC17H20O9inchiInChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15+,17-/m1/s1inchikeyRAGZUCNPTLULOL-KQJPBSFVSA-Npolar_surface_area153.75refractivity87.72polarizability35.22rotatable_bond_count6acceptor_count8donor_count5physiological_charge-1formal_charge0Specdb::CMs168881Specdb::NmrOneD74032Specdb::NmrOneD74033Specdb::NmrOneD74034Specdb::NmrOneD74035Specdb::NmrOneD74036Specdb::NmrOneD74037Specdb::NmrOneD74038Specdb::NmrOneD74039Specdb::NmrOneD74040Specdb::NmrOneD74041Specdb::NmrOneD74042Specdb::NmrOneD74043Specdb::NmrOneD74044Specdb::NmrOneD74045Specdb::NmrOneD74046Specdb::NmrOneD74047Specdb::NmrOneD74048Specdb::NmrOneD74049Specdb::NmrOneD74050Specdb::NmrOneD74051Specdb::MsMs104313Specdb::MsMs104314Specdb::MsMs104315Specdb::MsMs170565Specdb::MsMs170566Specdb::MsMs170567Specdb::MsMs2446252Specdb::MsMs2446253Specdb::MsMs2446254Specdb::MsMs2516172Specdb::MsMs2516173Specdb::MsMs2516174AppleType 1specificMalus pumila2832100.00.00.0mg/100 gApricotType 1specificPrunus armeniaca365960.60.6000000120.600000012mg/100 gArabica coffeeType 1specificCoffea arabica134433.4554.1700000762.74000001mg/100 gBlackcurrantType 1specificRibes nigrum785110.0666670.0666666680.066666668mg/100 gCarrotType 1specificDaucus carota ssp. sativus792000.220.2199999940.219999994mg/100 gCoffeeType 1genericCoffea134423.4554.1700000762.74000001mg/100 gCornType 1specificZea mays4577European plumType 1specificPrunus domestica37581.851.8500000241.850000024mg/100 gGooseberryType 1specificRibes uva-crispa1355180.10.1000000010.100000001mg/100 gHighbush blueberryType 1specificVaccinium corymbosum692660.00.00.0mg/100 gJostaberryType 1specificRibes × nidigrolaria0.20.2000000030.200000003mg/100 gPeach (var.)Type 1specificPrunus persica var. persica3238520.20.2000000030.200000003mg/100 gPearType 1specificPyrus communis232110.00.00.0mg/100 gRedcurrantType 1specificRibes rubrum1752280.00.00.0mg/100 gRobusta coffeeType 1specificCoffea canephora493903.4554.1700000762.74000001mg/100 gRubus (Blackberry, Raspberry)Type 1specificRubus232160.30.3000000070.300000007mg/100 gSour cherryType 1specificPrunus cerasus1403110.1333330.1333333350.133333335mg/100 gStrawberryType 1specificFragaria X ananassa37470.00.00.0mg/100 gSweet cherryType 1specificPrunus avium422290.4333330.4333333370.433333337mg/100 g