1.0 2010-04-08 22:15:38 UTC 2019-11-26 03:20:14 UTC FDB021335 2,8-Dimethylellagic acid Constituent of the Java plum (Eugenia jambolana). 2,8-Dimethylellagic acid is found in fruits. 2,8-Di-O-methylellagic acid 2,8-Dimethylellagic acid 3,4'-Di-O-methylellagic acid 3,4'-O-Dimethylellagic acid C16H10O8 330.2458 330.037567296 6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 57499-59-9 COC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1OC)C(=O)O2 InChI=1S/C16H10O8/c1-21-8-4-6-9-10-5(15(19)23-13(9)11(8)18)3-7(17)12(22-2)14(10)24-16(6)20/h3-4,17-18H,1-2H3 SUBZWRYOAOVYOC-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 Alkyl aryl ethers Anisoles Coumarins and derivatives Ellagic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran 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 Pyran Pyranone logp 2.56 ALOGPS logs -3.03 ALOGPS solubility 3.11e-01 g/l ALOGPS logp 1.96 ChemAxon pka_strongest_acidic 6.18 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione ChemAxon average_mass 330.2458 ChemAxon mono_mass 330.037567296 ChemAxon smiles COC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1OC)C(=O)O2 ChemAxon formula C16H10O8 ChemAxon inchi InChI=1S/C16H10O8/c1-21-8-4-6-9-10-5(15(19)23-13(9)11(8)18)3-7(17)12(22-2)14(10)24-16(6)20/h3-4,17-18H,1-2H3 ChemAxon inchikey SUBZWRYOAOVYOC-UHFFFAOYSA-N ChemAxon polar_surface_area 111.52 ChemAxon refractivity 79.57 ChemAxon polarizability 30.42 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11433 Specdb::CMs 47293 Specdb::CMs 151715 Specdb::MsMs 291232 Specdb::MsMs 291233 Specdb::MsMs 291234 Specdb::MsMs 331090 Specdb::MsMs 331091 Specdb::MsMs 331092 Specdb::MsMs 2297048 Specdb::MsMs 2297049 Specdb::MsMs 2297050 Specdb::MsMs 2642583 Specdb::MsMs 2642584 Specdb::MsMs 2642585 HMDB41396 #<Reference:0x000055ce33040d60> Fruits Unknown generic