EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:8884 - rocuronium
| Formula | C32H53N2O4 |
| Net Charge | +1 |
| Average Mass | 529.786 |
| Monoisotopic Mass | 529.39998 |
| SMILES | [H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@@H]([N+]5(CC=C)CCCC5)C[C@@]34[H])[C@@]1(C)C[C@H](N1CCOCC1)[C@@H](O)C2 |
| InChI | InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 |
| InChIKey | YXRDKMPIGHSVRX-OOJCLDBCSA-N |
| Wikipedia |
|---|
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Role: | drug allergen Any drug which causes the onset of an allergic reaction. |
| Applications: | neuromuscular agent A drug used for its actions on skeletal muscle. muscle relaxant A drug used to produce muscle relaxation (excepting neuromuscular blocking agents). Its primary clinical and therapeutic use is the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. Also used for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in multiple sclerosis. drug allergen Any drug which causes the onset of an allergic reaction. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| rocuronium (CHEBI:8884) has parent hydride 5α-androstane (CHEBI:28859) |
| rocuronium (CHEBI:8884) has role drug allergen (CHEBI:88188) |
| rocuronium (CHEBI:8884) has role muscle relaxant (CHEBI:51371) |
| rocuronium (CHEBI:8884) has role neuromuscular agent (CHEBI:51372) |
| rocuronium (CHEBI:8884) is a 3α-hydroxy steroid (CHEBI:36835) |
| rocuronium (CHEBI:8884) is a acetate ester (CHEBI:47622) |
| rocuronium (CHEBI:8884) is a androstane (CHEBI:35509) |
| rocuronium (CHEBI:8884) is a morpholines (CHEBI:38785) |
| rocuronium (CHEBI:8884) is a quaternary ammonium ion (CHEBI:35267) |
| rocuronium (CHEBI:8884) is a tertiary amino compound (CHEBI:50996) |
| Incoming Relation(s) |
| rocuronium bromide (CHEBI:8885) has part rocuronium (CHEBI:8884) |
| IUPAC Name |
|---|
| (2β,3α,5α,16β,17β)-17-acetoxy-16-(1-allylpyrrolidinium-1-yl)-3-hydroxy-2-(morpholin-4-yl)androstane |
| Manual Xrefs | Databases |
|---|---|
| C07556 | KEGG COMPOUND |
| DB00728 | DrugBank |
| Rocuronium | Wikipedia |
| 2396 | DrugCentral |
| Registry Numbers | Sources |
|---|---|
| Reaxys:7155288 | Reaxys |
| CAS:143558-00-3 | KEGG COMPOUND |
| CAS:143558-00-3 | ChemIDplus |
| Citations |
|---|