1.02010-04-08 22:14:02 UTC2019-11-26 03:16:55 UTCFDB018935Ethyl brevifolincarboxylateEthyl brevifolincarboxylate, also known as ebfc, belongs to isocoumarins and derivatives class of compounds. Those are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Ethyl brevifolincarboxylate is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ethyl brevifolincarboxylate can be found in pomegranate, which makes ethyl brevifolincarboxylate a potential biomarker for the consumption of this food product. EBFCEthyl brevifolincarboxylateC15H12O8320.251320.05321736ethyl 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylateethyl 7,8,9-trihydroxy-3,5-dioxo-1H,2H-cyclopenta[c]isochromene-1-carboxylate107646-82-2CCOC(=O)C1CC(=O)C2=C1C1=C(O)C(O)=C(O)C=C1C(=O)O2InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3JSEPSLOCPQODTM-UHFFFAOYSA-N belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.Isocoumarins and derivativesOrganic compoundsPhenylpropanoids and polyketidesIsocoumarins and derivativesAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids2-benzopyransAryl alkyl ketonesCarboxylic acid estersHeteroaromatic compoundsHydrocarbon derivativesLactonesMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsPolyolsPyranones and derivatives1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid2-benzopyranAromatic heteropolycyclic compoundAryl alkyl ketoneAryl ketoneBenzenoidBenzopyranCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterHeteroaromatic compoundHydrocarbon derivativeIsocoumarinKetoneLactoneMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePolyolPyranPyranonelogp1.91logs-2.29solubility1.64e+00 g/lmelting_pointMp 250°logp0.92pka_strongest_acidic6.65pka_strongest_basic-6.7iupacethyl 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylateaverage_mass320.251mono_mass320.05321736smilesCCOC(=O)C1CC(=O)C2=C1C1=C(O)C(O)=C(O)C=C1C(=O)O2formulaC15H12O8inchiInChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3inchikeyJSEPSLOCPQODTM-UHFFFAOYSA-Npolar_surface_area130.36refractivity76.55polarizability29.6rotatable_bond_count3acceptor_count6donor_count3physiological_charge-1formal_charge0Specdb::MsMs61308Specdb::MsMs61309Specdb::MsMs61310Specdb::MsMs117819Specdb::MsMs117820Specdb::MsMs117821Specdb::MsMs3606419Specdb::MsMs3606420Specdb::MsMs3606421Specdb::MsMs3606422Specdb::MsMs3606423Specdb::MsMs3606424PomegranateType 1specificPunica granatum22663aldose 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).