Showing chemical card for 6-{[15-formyl-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000119478)
6-{[15-formyl-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 7,13,14-trihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-15-carbaldehyde. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.
MOL for CFc000119478 (6-{[15-formyl-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
3D MOL for CFc000119478 (6-{[15-formyl-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
3D SDF for CFc000119478 (6-{[15-formyl-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
3D-SDF for CFc000119478 (6-{[15-formyl-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
PDB for CFc000119478 (6-{[15-formyl-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
3D PDB for CFc000119478 (6-{[15-formyl-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
SMILES for CFc000119478 (6-{[15-formyl-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
INCHI for CFc000119478 (6-{[15-formyl-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
Structure for CFc000119478 (6-{[15-formyl-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
3D Structure for CFc000119478 (6-{[15-formyl-7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbutanoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
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.
