1.02010-04-08 22:04:30 UTC2019-11-26 02:54:36 UTCFDB0002523-Sinapoylquinic acid3-sinapoylquinic 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-sinapoylquinic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 3-sinapoylquinic acid can be found in a number of food items such as sour cherry, sweet cherry, european plum, and peach (variety), which makes 3-sinapoylquinic acid a potential biomarker for the consumption of these food products. .C18H22O10398.3613398.121296924(1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid(1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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(OC)=C1OInChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25,17(23)24)7-10(19)15(13)21/h3-6,10,13,15,19,21-22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,13-,15+,18-/m1/s1DTJWTKVKHOJHJK-LTLLRWTCSA-N belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives 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.Quinic acids and derivativesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsAlcohols and polyolsAromatic homomonocyclic compoundsAlkyl aryl ethersAlpha hydroxy acids and derivativesAnisolesCarbonyl compoundsCarboxylic acidsCinnamic acid estersCoumaric acids and derivativesCyclohexanolsDicarboxylic acids and derivativesDimethoxybenzenesEnoate estersFatty acid estersHydrocarbon derivativesMethoxyphenolsOrganic oxidesPhenoxy compoundsPolyolsStyrenesTertiary alcoholsAlkyl aryl etherAlpha,beta-unsaturated carboxylic esterAlpha-hydroxy acidAnisoleAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterCinnamic acid esterCinnamic acid or derivativesCoumaric acid or derivativesCyclohexanolDicarboxylic acid or derivativesDimethoxybenzeneEnoate esterEtherFatty acid esterFatty acylHydrocarbon derivativeHydroxy acidHydroxycinnamic acid or derivativesM-dimethoxybenzeneMethoxybenzeneMethoxyphenolMonocyclic benzene moietyOrganic oxidePhenolPhenol etherPhenoxy compoundPolyolQuinic acidSecondary alcoholStyreneTertiary alcoholcinnamate estercyclitol carboxylic acidlogp0.29logs-2.42solubility1.50e+00 g/llogp-0.28pka_strongest_acidic3.3pka_strongest_basic-3.2iupac(1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acidaverage_mass398.3613mono_mass398.121296924smilesCOC1=CC(\C=C\C(=O)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O)C(O)=O)=CC(OC)=C1OformulaC18H22O10inchiInChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25,17(23)24)7-10(19)15(13)21/h3-6,10,13,15,19,21-22,25H,7-8H2,1-2H3,(H,23,24)/b4-3+/t10-,13-,15+,18-/m1/s1inchikeyDTJWTKVKHOJHJK-LTLLRWTCSA-Npolar_surface_area162.98refractivity94.18polarizability38.03rotatable_bond_count7acceptor_count9donor_count5physiological_charge-1formal_charge0Specdb::MsMs65736Specdb::MsMs65737Specdb::MsMs65738Specdb::MsMs123171Specdb::MsMs123172Specdb::MsMs123173Specdb::MsMs3596908Specdb::MsMs3596909Specdb::MsMs3596910Specdb::MsMs3596911Specdb::MsMs3596912Specdb::MsMs3596913AppleType 1specificMalus pumila2832100.00.00.0mg/100 gApricotType 1specificPrunus armeniaca365960.00.00.0mg/100 gEuropean plumType 1specificPrunus domestica37580.00.00.0mg/100 gPeach (var.)Type 1specificPrunus persica var. persica3238520.00.00.0mg/100 gPearType 1specificPyrus communis232110.00.00.0mg/100 gSour cherryType 1specificPrunus cerasus1403110.00.00.0mg/100 gSweet cherryType 1specificPrunus avium422290.00.00.0mg/100 g