Showing chemical card for 3,4,5-trihydroxy-6-[2,3',4',7,8,11,18,27-octahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-dioneoxy]oxane-2-carboxylic acid (CFc000120851)
3,4,5-trihydroxy-6-[2,3',4',7,8,11,18,27-octahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-dioneoxy]oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,3',4',7,8,11,12,18,27-nonahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-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 CFc000120851 (3,4,5-trihydroxy-6-[2,3',4',7,8,11,18,27-octahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-dioneoxy]oxane-2-carboxylic acid)
3D MOL for CFc000120851 (3,4,5-trihydroxy-6-[2,3',4',7,8,11,18,27-octahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-dioneoxy]oxane-2-carboxylic acid)
3D SDF for CFc000120851 (3,4,5-trihydroxy-6-[2,3',4',7,8,11,18,27-octahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-dioneoxy]oxane-2-carboxylic acid)
3D-SDF for CFc000120851 (3,4,5-trihydroxy-6-[2,3',4',7,8,11,18,27-octahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-dioneoxy]oxane-2-carboxylic acid)
PDB for CFc000120851 (3,4,5-trihydroxy-6-[2,3',4',7,8,11,18,27-octahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-dioneoxy]oxane-2-carboxylic acid)
3D PDB for CFc000120851 (3,4,5-trihydroxy-6-[2,3',4',7,8,11,18,27-octahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-dioneoxy]oxane-2-carboxylic acid)
SMILES for CFc000120851 (3,4,5-trihydroxy-6-[2,3',4',7,8,11,18,27-octahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-dioneoxy]oxane-2-carboxylic acid)
INCHI for CFc000120851 (3,4,5-trihydroxy-6-[2,3',4',7,8,11,18,27-octahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-dioneoxy]oxane-2-carboxylic acid)
Structure for CFc000120851 (3,4,5-trihydroxy-6-[2,3',4',7,8,11,18,27-octahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-dioneoxy]oxane-2-carboxylic acid)
3D Structure for CFc000120851 (3,4,5-trihydroxy-6-[2,3',4',7,8,11,18,27-octahydroxy-20-(hydroxymethyl)-3,6,9,16,19,22-hexaoxaspiro[heptacyclo[12.10.1.1⁷,²⁴.1¹⁷,²¹.0²,⁸.0⁴,²⁴.0¹⁰,²⁵]heptacosane-5,2'-oxolane]-10(25),11,13-triene-15,23-dioneoxy]oxane-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.
