1.02010-04-08 22:04:34 UTC2020-02-24 19:10:07 UTCFDB000460ChlorogenoquinoneForms coloured adducts with amino acids and peptides, implicated in food discolouration. Chlorogenoquinone is found in many foods, some of which are wild carrot, carrot, blackcurrant, and pear.ChlorogenoquinoneC16H16O9352.2928352.079432113-{[(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid3-{[(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid24321-18-4OC1CC(O)(CC(OC(=O)\C=C/C2=CC(=O)C(=O)C=C2)C1O)C(O)=OInChI=1S/C16H16O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,19,21,24H,6-7H2,(H,22,23)/b4-2-ITENTBHADJNDDH-RQOWECAXSA-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 polyolsAliphatic homomonocyclic compoundsAlpha hydroxy acids and derivativesCarboxylic acidsCyclohexanolsDicarboxylic acids and derivativesEnoate estersFatty acid estersHydrocarbon derivativesO-benzoquinonesOrganic oxidesPolyolsTertiary alcoholsAliphatic homomonocyclic compoundAlpha,beta-unsaturated carboxylic esterAlpha-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterCyclic ketoneCyclohexanolDicarboxylic acid or derivativesEnoate esterFatty acid esterFatty acylHydrocarbon derivativeHydroxy acidKetoneO-benzoquinoneOrganic oxidePolyolQuinic acidQuinoneSecondary alcoholTertiary alcohollogp-0.56logs-2.21solubility2.19e+00 g/llogp-0.66pka_strongest_acidic3.42pka_strongest_basic-3.2iupac3-{[(2Z)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acidaverage_mass352.2928mono_mass352.07943211smilesOC1CC(O)(CC(OC(=O)\C=C/C2=CC(=O)C(=O)C=C2)C1O)C(O)=OformulaC16H16O9inchiInChI=1S/C16H16O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,19,21,24H,6-7H2,(H,22,23)/b4-2-inchikeyITENTBHADJNDDH-RQOWECAXSA-Npolar_surface_area158.43refractivity83.63polarizability32.46rotatable_bond_count5acceptor_count8donor_count4physiological_charge-1formal_charge0Specdb::CMs10402Specdb::CMs41313Specdb::CMs134832Specdb::CMs142566Specdb::NmrOneD157910Specdb::NmrOneD157911Specdb::NmrOneD157912Specdb::NmrOneD157913Specdb::NmrOneD157914Specdb::NmrOneD157915Specdb::NmrOneD157916Specdb::NmrOneD157917Specdb::NmrOneD157918Specdb::NmrOneD157919Specdb::NmrOneD157920Specdb::NmrOneD157921Specdb::NmrOneD157922Specdb::NmrOneD157923Specdb::NmrOneD157924Specdb::NmrOneD157925Specdb::NmrOneD157926Specdb::NmrOneD157927Specdb::NmrOneD157928Specdb::NmrOneD157929Specdb::MsMs126261Specdb::MsMs126262Specdb::MsMs126263Specdb::MsMs2641690Specdb::MsMs2641691Specdb::MsMs2641692Specdb::MsMs68274Specdb::MsMs68275Specdb::MsMs68276Specdb::MsMs2294538Specdb::MsMs2294539Specdb::MsMs2294540HMDB29383#<Reference:0x0000555675d3f6a0>BlackcurrantType 1specificRibes nigrum78511CarrotType 1specificDaucus carota ssp. sativus79200PearType 1specificPyrus communis23211Wild carrotType 1specificDaucus carota4039