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CHEBI:59609 - diclofenac β-D-glucosiduronic acid
| Formula | C20H19Cl2NO8 |
| Net Charge | 0 |
| Average Mass | 472.277 |
| Monoisotopic Mass | 471.04877 |
| SMILES | O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O |
| InChI | InChI=1S/C20H19Cl2NO8/c21-10-5-3-6-11(22)14(10)23-12-7-2-1-4-9(12)8-13(24)30-20-17(27)15(25)16(26)18(31-20)19(28)29/h1-7,15-18,20,23,25-27H,8H2,(H,28,29)/t15-,16-,17+,18-,20+/m0/s1 |
| InChIKey | JXIKYYSIYCILNG-HBWRTXEVSA-N |
| Roles Classification |
|---|
| Chemical Roles: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Role: |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| diclofenac β-D-glucosiduronic acid (CHEBI:59609) has functional parent diclofenac (CHEBI:47381) |
| diclofenac β-D-glucosiduronic acid (CHEBI:59609) has role drug metabolite (CHEBI:49103) |
| diclofenac β-D-glucosiduronic acid (CHEBI:59609) is a dichlorobenzene (CHEBI:23697) |
| diclofenac β-D-glucosiduronic acid (CHEBI:59609) is a monocarboxylic acid (CHEBI:25384) |
| diclofenac β-D-glucosiduronic acid (CHEBI:59609) is a secondary amino compound (CHEBI:50995) |
| diclofenac β-D-glucosiduronic acid (CHEBI:59609) is a β-D-glucosiduronic acid (CHEBI:15341) |
| IUPAC Name |
|---|
| 1-O-({2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)-β-D-glucopyranuronic acid |
| Synonyms | Source |
|---|---|
| diclofenac acyl glucuronide | ChEBI |
| diclofenac glucuronide | ChEBI |
| diclofenac O-glucuronide | ChEBI |
| Registry Numbers | Sources |
|---|---|
| Reaxys:8521474 | Reaxys |
| Citations |
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