1.0 2010-04-08 22:15:37 UTC 2019-11-26 03:20:14 UTC FDB021334 2,3-Dimethylellagic acid Constituent of the Chinese tallowtree (Sapium sebiferum). 2,3-Dimethylellagic acid is found in fats and oils. 2,3-Di-O-methylellagic acid 2,3-Dimethylellagic acid C16H10O8 330.2458 330.037567296 6,7-dihydroxy-13,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 6,7-dihydroxy-13,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione 52600-48-3 COC1=C(OC)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2 InChI=1S/C16H10O8/c1-21-8-4-6-10-9-5(15(19)24-14(10)12(8)22-2)3-7(17)11(18)13(9)23-16(6)20/h3-4,17-18H,1-2H3 DMPZOHHHRRENRS-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 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 Pyran Pyranone logp 2.58 ALOGPS logs -3.04 ALOGPS solubility 2.99e-01 g/l ALOGPS logp 1.96 ChemAxon pka_strongest_acidic 5.84 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac 6,7-dihydroxy-13,14-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(OC)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2 ChemAxon formula C16H10O8 ChemAxon inchi InChI=1S/C16H10O8/c1-21-8-4-6-10-9-5(15(19)24-14(10)12(8)22-2)3-7(17)11(18)13(9)23-16(6)20/h3-4,17-18H,1-2H3 ChemAxon inchikey DMPZOHHHRRENRS-UHFFFAOYSA-N ChemAxon polar_surface_area 111.52 ChemAxon refractivity 79.57 ChemAxon polarizability 30.45 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13270 Specdb::CMs 47292 Specdb::CMs 131278 Specdb::CMs 139012 Specdb::MsMs 295177 Specdb::MsMs 295178 Specdb::MsMs 295179 Specdb::MsMs 336115 Specdb::MsMs 336116 Specdb::MsMs 336117 Specdb::MsMs 2730106 Specdb::MsMs 2730107 Specdb::MsMs 2730108 Specdb::MsMs 2975867 Specdb::MsMs 2975868 Specdb::MsMs 2975869 HMDB41395 #<Reference:0x000055ce304af980> Fats and oils Unknown generic