1.02010-04-08 22:04:30 UTC2019-11-26 02:54:37 UTCFDB0002773,5-Diferuloylquinic acid3,5-diferuloylquinic 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. 3,5-diferuloylquinic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 3,5-diferuloylquinic acid can be found in carrot, which makes 3,5-diferuloylquinic acid a potential biomarker for the consumption of this food product.C27H28O12544.504544.15807636(1S,3R,4S,5R)-1,4-dihydroxy-3,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid(1S,3R,4S,5R)-1,4-dihydroxy-3,5-bis({[(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](OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@H]2O)C(O)=O)=CC=C1OInChI=1S/C27H28O12/c1-36-19-11-15(3-7-17(19)28)5-9-23(30)38-21-13-27(35,26(33)34)14-22(25(21)32)39-24(31)10-6-16-4-8-18(29)20(12-16)37-2/h3-12,21-22,25,28-29,32,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+/t21-,22-,25-,27+/m1/s1MOMSOBSYYRIFOP-FYOODVSHSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.2-arylbenzofuran flavonoidsOrganic compoundsPhenylpropanoids and polyketides2-arylbenzofuran flavonoidsAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoidsAlkyl aryl ethersAnisolesBenzofuransCarbonyl compoundsCarboxylic acidsCoumaransCoumaric acids and derivativesDicarboxylic acids and derivativesHydrocarbon derivativesLignans, neolignans and related compoundsMethoxybenzenesMethoxyphenolsOrganic oxidesOxacyclic compoundsPhenoxy compoundsStyrenes1-hydroxy-2-unsubstituted benzenoid2-arylbenzofuran flavonoidAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundBenzenoidBenzofuranCarbonyl groupCarboxylic acidCarboxylic acid derivativeCoumaranCoumaric acid or derivativesDicarboxylic acid or derivativesEtherHydrocarbon derivativeMethoxybenzeneMethoxyphenolMonocyclic benzene moietyNeolignan skeletonOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePhenolPhenol etherPhenoxy compoundStyrenebenzofuranslogp2.65logs-4.00solubility5.42e-02 g/llogp2.45pka_strongest_acidic3.27pka_strongest_basic-3.6iupac(1S,3R,4S,5R)-1,4-dihydroxy-3,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acidaverage_mass544.504mono_mass544.15807636smilesCOC1=CC(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@H]2O)C(O)=O)=CC=C1OformulaC27H28O12inchiInChI=1S/C27H28O12/c1-36-19-11-15(3-7-17(19)28)5-9-23(30)38-21-13-27(35,26(33)34)14-22(25(21)32)39-24(31)10-6-16-4-8-18(29)20(12-16)37-2/h3-12,21-22,25,28-29,32,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+/t21-,22-,25-,27+/m1/s1inchikeyMOMSOBSYYRIFOP-FYOODVSHSA-Npolar_surface_area189.28refractivity135.73polarizability53.95rotatable_bond_count11acceptor_count10donor_count5physiological_charge-1formal_charge0Specdb::MsMs49725Specdb::MsMs49726Specdb::MsMs49727Specdb::MsMs119016Specdb::MsMs119017Specdb::MsMs119018Specdb::MsMs3596965Specdb::MsMs3596966Specdb::MsMs3596967Specdb::MsMs3596968Specdb::MsMs3596969Specdb::MsMs3596970CarrotType 1specificDaucus carota ssp. sativus792000.0633330.0633333340.063333334mg/100 g