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CHEBI:181016 - Tiamulin fumarate
| Formula | C28H47NO4S.C4H4O4 |
| Net Charge | 0 |
| Average Mass | 609.826 |
| Monoisotopic Mass | 609.33354 |
| SMILES | O=C(O)/C=C/C(=O)O.[H][C@@]12C(=O)CC[C@]13CCC(C)[C@@]2(C)[C@H](OC(=O)CSCCN(CC)CC)C[C@@](C)(C=C)[C@@H](O)[C@@H]3C |
| InChI | InChI=1S/C28H47NO4S.C4H4O4/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28;5-3(6)1-2-4(7)8/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19?,20-,22+,24-,25-,26+,27-,28-;/m0./s1 |
| InChIKey | YXQXDXAHCSEVSD-IHAONTCTSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Tiamulin fumarate (CHEBI:181016) is a carbotricyclic compound (CHEBI:38032) |
| Tiamulin fumarate (CHEBI:181016) is a carboxylic ester (CHEBI:33308) |
| Tiamulin fumarate (CHEBI:181016) is a cyclic ketone (CHEBI:3992) |
| IUPAC Names |
|---|
| (E)-but-2-enedioic acid;[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulanyl]acetate |
| (E)-but-2-enedioic acid;[(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulanyl]acetate |
| Registry Numbers | Sources |
|---|---|
| CAS:55297-96-6 | ChemIDplus |