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CHEBI:64689 - mycophenolic acid O-acyl-glucuronide
| Formula | C23H28O12 |
| Net Charge | 0 |
| Average Mass | 496.465 |
| Monoisotopic Mass | 496.15808 |
| SMILES | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC2 |
| InChI | InChI=1S/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/b9-4+/t16-,17-,18+,20-,23+/m0/s1 |
| InChIKey | QBMSTEZXAMABFF-UEARNRKISA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| mycophenolic acid O-acyl-glucuronide (CHEBI:64689) has functional parent mycophenolic acid (CHEBI:168396) |
| mycophenolic acid O-acyl-glucuronide (CHEBI:64689) has functional parent β-D-glucuronic acid (CHEBI:28860) |
| mycophenolic acid O-acyl-glucuronide (CHEBI:64689) is a carboxylic ester (CHEBI:33308) |
| mycophenolic acid O-acyl-glucuronide (CHEBI:64689) is a phenols (CHEBI:33853) |
| mycophenolic acid O-acyl-glucuronide (CHEBI:64689) is a β-D-glucosiduronic acid (CHEBI:15341) |
| mycophenolic acid O-acyl-glucuronide (CHEBI:64689) is a γ-lactone (CHEBI:37581) |
| mycophenolic acid O-acyl-glucuronide (CHEBI:64689) is conjugate acid of mycophenolic acid O-acyl-glucuronide(1−) (CHEBI:66982) |
| Incoming Relation(s) |
| mycophenolic acid O-acyl-glucuronide(1−) (CHEBI:66982) is conjugate base of mycophenolic acid O-acyl-glucuronide (CHEBI:64689) |
| IUPAC Name |
|---|
| 1-O-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]-β-D-glucopyranuronic acid |
| Synonyms | Source |
|---|---|
| AcMPAG | ChEBI |
| mycophenolic acid-O-acyl-β-D-glucopyranuronoside | ChEBI |
| mycophenolic acid acyl-glucuronide | ChEBI |
| mycophenolic acid acyl glucuronide | ChEBI |
| Registry Numbers | Sources |
|---|---|
| Reaxys:9103529 | Reaxys |
| Citations |
|---|