Showing chemical card for 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid (CFc000116476)
2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4,5-trihydroxy-2-{[7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}benzoic acid. It is generated by EC.3.1.1.20 enzyme via a hydrolysis-of-glycosylated-condensed-galloyl-groups-pattern1 reaction. This hydrolysis-of-glycosylated-condensed-galloyl-groups-pattern1 occurs in human gut microbiota.
MOL for CFc000116476 (2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)
3D MOL for CFc000116476 (2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)
3D SDF for CFc000116476 (2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)
3D-SDF for CFc000116476 (2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)
PDB for CFc000116476 (2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)
3D PDB for CFc000116476 (2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)
SMILES for CFc000116476 (2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)
INCHI for CFc000116476 (2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)
Structure for CFc000116476 (2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid)
3D Structure for CFc000116476 (2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic 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.
