Showing chemical card for 6-{[13-(3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000118382)
6-{[13-(3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 13-(3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione. 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 CFc000118382 (6-{[13-(3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
3D MOL for CFc000118382 (6-{[13-(3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
3D SDF for CFc000118382 (6-{[13-(3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
3D-SDF for CFc000118382 (6-{[13-(3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
PDB for CFc000118382 (6-{[13-(3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
3D PDB for CFc000118382 (6-{[13-(3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
SMILES for CFc000118382 (6-{[13-(3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
INCHI for CFc000118382 (6-{[13-(3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
Structure for CFc000118382 (6-{[13-(3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)
3D Structure for CFc000118382 (6-{[13-(3,5-dihydroxyphenoxy)-3,4,11,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-5-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.
