Showing chemical card for 4,5,5',6,6'-pentahydroxy-4'-{2,3,4-trihydroxy-6-[({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)carbonyl]phenoxy}-[1,1'-biphenyl]-2,2'-dicarboxylic acid (CFc000116492)
4,5,5',6,6'-pentahydroxy-4'-{2,3,4-trihydroxy-6-[({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)carbonyl]phenoxy}-[1,1'-biphenyl]-2,2'-dicarboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-({20-[2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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)-3,4,5-trihydroxybenzoyloxy]-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-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)-3,4,5-trihydroxybenzoate. 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 CFc000116492 (4,5,5',6,6'-pentahydroxy-4'-{2,3,4-trihydroxy-6-[({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)carbonyl]phenoxy}-[1,1'-biphenyl]-2,2'-dicarboxylic acid)
3D MOL for CFc000116492 (4,5,5',6,6'-pentahydroxy-4'-{2,3,4-trihydroxy-6-[({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)carbonyl]phenoxy}-[1,1'-biphenyl]-2,2'-dicarboxylic acid)
3D SDF for CFc000116492 (4,5,5',6,6'-pentahydroxy-4'-{2,3,4-trihydroxy-6-[({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)carbonyl]phenoxy}-[1,1'-biphenyl]-2,2'-dicarboxylic acid)
3D-SDF for CFc000116492 (4,5,5',6,6'-pentahydroxy-4'-{2,3,4-trihydroxy-6-[({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)carbonyl]phenoxy}-[1,1'-biphenyl]-2,2'-dicarboxylic acid)
PDB for CFc000116492 (4,5,5',6,6'-pentahydroxy-4'-{2,3,4-trihydroxy-6-[({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)carbonyl]phenoxy}-[1,1'-biphenyl]-2,2'-dicarboxylic acid)
3D PDB for CFc000116492 (4,5,5',6,6'-pentahydroxy-4'-{2,3,4-trihydroxy-6-[({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)carbonyl]phenoxy}-[1,1'-biphenyl]-2,2'-dicarboxylic acid)
SMILES for CFc000116492 (4,5,5',6,6'-pentahydroxy-4'-{2,3,4-trihydroxy-6-[({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)carbonyl]phenoxy}-[1,1'-biphenyl]-2,2'-dicarboxylic acid)
INCHI for CFc000116492 (4,5,5',6,6'-pentahydroxy-4'-{2,3,4-trihydroxy-6-[({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)carbonyl]phenoxy}-[1,1'-biphenyl]-2,2'-dicarboxylic acid)
Structure for CFc000116492 (4,5,5',6,6'-pentahydroxy-4'-{2,3,4-trihydroxy-6-[({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)carbonyl]phenoxy}-[1,1'-biphenyl]-2,2'-dicarboxylic acid)
3D Structure for CFc000116492 (4,5,5',6,6'-pentahydroxy-4'-{2,3,4-trihydroxy-6-[({3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl}oxy)carbonyl]phenoxy}-[1,1'-biphenyl]-2,2'-dicarboxylic 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.
