1.02010-04-08 22:05:27 UTC2020-02-24 19:10:34 UTCFDB0026273,4-Dicaffeoylquinic acidIsolated from coffee and maté. 3,4-Dicaffeoylquinic acid is found in many foods, some of which are robusta coffee, arabica coffee, coffee, and coffee and coffee products.3,4-Di-O-caffeoylquinic acid3,4-Dicaffeoylquinic acid4-Dicaffeoylquinate4,5-Di-O-caffeoylquinic acid?Isochlorogenic acid bQuinic acid 3,4-di-O-caffeateC25H24O12516.4509516.126776232(1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acid3,4-dicaffeoylquinic acid14534-61-3O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=OInChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1UFCLZKMFXSILNL-PSEXTPKNSA-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 compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoidsAlpha hydroxy acids and derivativesCarbonyl compoundsCarboxylic acidsCatecholsCinnamic acid estersCoumaric acids and derivativesCyclohexanolsEnoate estersFatty acid estersHydrocarbon derivativesOrganic oxidesStyrenesTertiary alcoholsTricarboxylic acids and derivatives1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoidAlpha,beta-unsaturated carboxylic esterAlpha-hydroxy acidAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterCatecholCinnamic acid esterCinnamic acid or derivativesCoumaric acid or derivativesCyclohexanolEnoate esterFatty acid esterFatty acylHydrocarbon derivativeHydroxy acidHydroxycinnamic acid or derivativesMonocyclic benzene moietyOrganic oxidePhenolQuinic acidSecondary alcoholStyreneTertiary alcoholTricarboxylic acid or derivativesCaffeate derivativesquinic acidlogp2.05logs-3.62solubility1.25e-01 g/lmelting_pointMp 234-238° dec.logp2.16pka_strongest_acidic3.31pka_strongest_basic-3.2iupac(1S,3R,4R,5R)-3,4-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-dihydroxycyclohexane-1-carboxylic acidaverage_mass516.4509mono_mass516.126776232smilesO[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=OformulaC25H24O12inchiInChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1inchikeyUFCLZKMFXSILNL-PSEXTPKNSA-Npolar_surface_area211.28refractivity126.76polarizability49.4rotatable_bond_count9acceptor_count10donor_count7physiological_charge-1formal_charge0Specdb::CMs20178Specdb::CMs42104Specdb::MsMs52530Specdb::MsMs52531Specdb::MsMs52532Specdb::MsMs145899Specdb::MsMs145900Specdb::MsMs145901Specdb::MsMs374126Specdb::MsMs374127Specdb::MsMs440520Specdb::MsMs452177Specdb::MsMs452178Specdb::MsMs2839446Specdb::MsMs2839447Specdb::MsMs2839448Specdb::MsMs2868993Specdb::MsMs2868994Specdb::MsMs2868995HMDB30705#<Reference:0x00005556755d7778>Arabica coffeeType 1specificCoffea arabica134433.9801118.3433337811.547000051mg/100 gAsian pearType 1specificPyrus pyrifolia3767CoffeeType 1genericCoffea134425.1966678.3433337812.049999952mg/100 gCoffee and coffee productsUnknowngenericGlobe artichokeType 1specificCynara scolymus59895PotatoType 1specificSolanum tuberosum41130.30.30.3mg/100 gRobusta coffeeType 1specificCoffea canephora493904.4957788.3433337812.049999952mg/100 galdose reductase inhibitor40An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of aldehyde reductase (EC 1.1.1.21).anti peroxidant519antioxidant502A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.cancer preventive754A substance that inhibits or prevents the proliferation of neoplasms.