1.0 2010-04-08 22:13:23 UTC 2025-11-19 02:06:31 UTC FDB017920 Brevifolincarboxylic acid Brevifolincarboxylic acid belongs to isocoumarins and derivatives class of compounds. Those are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Brevifolincarboxylic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Brevifolincarboxylic acid can be found in pomegranate, which makes brevifolincarboxylic acid a potential biomarker for the consumption of this food product. 1,2,3,5-Tetrahydro-7,8,9-trihydroxy-3,5-dioxocyclopenta[c][2]benzopyran-1-carboxylic acid, 9CI C13H8O8 292.1978 292.021917232 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid 7,8,9-trihydroxy-3,5-dioxo-1H,2H-cyclopenta[c]isochromene-1-carboxylic acid 18490-95-4 OC(=O)C1CC(=O)C2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O2 InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19) JFJWMFPFMLRLMI-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 derivatives Organic compounds Phenylpropanoids and polyketides Isocoumarins and derivatives Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2-benzopyrans Aryl alkyl ketones Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Polyols Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-benzopyran Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Isocoumarin Ketone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Pyran Pyranone logp 1.38 ALOGPS logs -1.99 ALOGPS solubility 2.96e+00 g/l ALOGPS logp 0.41 ChemAxon pka_strongest_acidic 2.91 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid ChemAxon average_mass 292.1978 ChemAxon mono_mass 292.021917232 ChemAxon smiles OC(=O)C1CC(=O)C2=C1C1=C(C=C(O)C(O)=C1O)C(=O)O2 ChemAxon formula C13H8O8 ChemAxon inchi InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19) ChemAxon inchikey JFJWMFPFMLRLMI-UHFFFAOYSA-N ChemAxon polar_surface_area 141.36 ChemAxon refractivity 67.03 ChemAxon polarizability 25.3 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 85362 Specdb::MsMs 85363 Specdb::MsMs 85364 Specdb::MsMs 147450 Specdb::MsMs 147451 Specdb::MsMs 147452 Specdb::MsMs 3606278 Specdb::MsMs 3606279 Specdb::MsMs 3606280 Specdb::MsMs 3606281 Specdb::MsMs 3606282 Specdb::MsMs 3606283 Pomegranate Type 1 specific Punica granatum 22663 Aldose reductase inhibitor 40 An 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).