1.0 2010-04-08 22:12:13 UTC 2025-11-19 01:42:45 UTC FDB016070 3-Methylellagic acid 8-(4-acetylrhamnoside) Constituent of Eucalyptus globulus (Tasmanian blue gum) 3-Methylellagic acid 8-(4-acetylrhamnoside) 3-Methylellagic acid 8-O-(4-O-acetyl-a-L-rhamnopyranoside) C23H20O13 504.3971 504.090390726 6-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate 6-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)OC1=C24 InChI=1S/C23H20O13/c1-6-16(33-7(2)24)14(27)15(28)23(32-6)36-18-11(26)5-9-13-12-8(22(30)35-20(13)18)4-10(25)17(31-3)19(12)34-21(9)29/h4-6,14-16,23,25-28H,1-3H3 BQACUXSQZVEJCN-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 1,2-diols 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans Acetals Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acid esters Coumarins and derivatives Ellagic acids and derivatives Heteroaromatic compounds Hexoses Hydrocarbon derivatives Isocoumarins and derivatives Lactones Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Pyranones and derivatives Secondary alcohols 1,2-diol 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Coumarin Ellagic_acid Ether Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Pyran Pyranone Secondary alcohol logp 1.56 ALOGPS logs -2.63 ALOGPS solubility 1.19e+00 g/l ALOGPS logp 0.38 ChemAxon pka_strongest_acidic 5.8 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-({6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl}oxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate ChemAxon average_mass 504.3971 ChemAxon mono_mass 504.090390726 ChemAxon smiles COC1=C(O)C=C2C(=O)OC3=C4C(=CC(O)=C3OC3OC(C)C(OC(C)=O)C(O)C3O)C(=O)OC1=C24 ChemAxon formula C23H20O13 ChemAxon inchi InChI=1S/C23H20O13/c1-6-16(33-7(2)24)14(27)15(28)23(32-6)36-18-11(26)5-9-13-12-8(22(30)35-20(13)18)4-10(25)17(31-3)19(12)34-21(9)29/h4-6,14-16,23,25-28H,1-3H3 ChemAxon inchikey BQACUXSQZVEJCN-UHFFFAOYSA-N ChemAxon polar_surface_area 187.51 ChemAxon refractivity 114.84 ChemAxon polarizability 47.1 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 10 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10130 Specdb::CMs 45223 Specdb::MsMs 107289 Specdb::MsMs 107290 Specdb::MsMs 107291 Specdb::MsMs 174225 Specdb::MsMs 174226 Specdb::MsMs 174227 Specdb::MsMs 2401058 Specdb::MsMs 2401059 Specdb::MsMs 2401060 Specdb::MsMs 2538125 Specdb::MsMs 2538126 Specdb::MsMs 2538127 HMDB37082 #<Reference:0x000055ce33378320>