1.0 2010-04-08 22:15:37 UTC 2025-11-19 02:36:51 UTC FDB021333 3-Methylellagic acid 3-methylellagic acid, also known as 3-O-methylellagate, is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 3-methylellagic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-methylellagic acid can be found in brazil nut, guava, and java plum, which makes 3-methylellagic acid a potential biomarker for the consumption of these food products. 3-Methylellagic acid 3-O-Methylellagic acid C15H8O8 316.2192 316.021917232 6,7,13-trihydroxy-14-methoxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 6,7,13-trihydroxy-14-methoxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 51768-38-8 COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24 InChI=1S/C15H8O8/c1-21-11-7(17)3-5-9-8-4(15(20)23-13(9)11)2-6(16)10(18)12(8)22-14(5)19/h2-3,16-18H,1H3 FAARLWTXUUQFSN-UHFFFAOYSA-N belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Hydrolyzable tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans 7,8-dihydroxycoumarins Alkyl aryl ethers Anisoles Ellagic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Organic oxides Oxacyclic compounds Polyols Pyranones and derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran 7,8-dihydroxycoumarin Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ellagic_acid Ether Heteroaromatic compound Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Pyran Pyranone logp 2.14 ALOGPS logs -2.79 ALOGPS solubility 5.12e-01 g/l ALOGPS melting_point Mp 360° logp 1.81 ChemAxon pka_strongest_acidic 5.68 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 6,7,13-trihydroxy-14-methoxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione ChemAxon average_mass 316.2192 ChemAxon mono_mass 316.021917232 ChemAxon smiles COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24 ChemAxon formula C15H8O8 ChemAxon inchi InChI=1S/C15H8O8/c1-21-11-7(17)3-5-9-8-4(15(20)23-13(9)11)2-6(16)10(18)12(8)22-14(5)19/h2-3,16-18H,1H3 ChemAxon inchikey FAARLWTXUUQFSN-UHFFFAOYSA-N ChemAxon polar_surface_area 122.52 ChemAxon refractivity 75.09 ChemAxon polarizability 28.33 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 94450 Specdb::MsMs 1071305 Specdb::MsMs 1071306 Specdb::MsMs 1071307 Specdb::MsMs 1193969 Specdb::MsMs 1193970 Specdb::MsMs 1193971 Brazil nut Type 1 specific Bertholletia excelsa 3645 Guava Type 1 specific Psidium guajava 120290 Java plum Type 1 specific Syzygium cumini 260142