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CHEBI:137041 - quinine(1+)
| Formula | C20H25N2O2 |
| Net Charge | +1 |
| Average Mass | 325.432 |
| Monoisotopic Mass | 325.19105 |
| SMILES | [H][C@@]1([C@H](O)c2ccnc3ccc(OC)cc23)C[C@@H]2CC[N@H+]1C[C@@H]2C=C |
| InChI | InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1 |
| InChIKey | LOUPRKONTZGTKE-WZBLMQSHSA-O |
| Roles Classification |
|---|
| Biological Roles: | antimalarial A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| Applications: | antimalarial A drug used in the treatment of malaria. Antimalarials are usually classified on the basis of their action against Plasmodia at different stages in their life cycle in the human. 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. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| quinine(1+) (CHEBI:137041) has parent hydride (8S)-cinchonan (CHEBI:59138) |
| quinine(1+) (CHEBI:137041) has role antimalarial (CHEBI:38068) |
| quinine(1+) (CHEBI:137041) has role muscle relaxant (CHEBI:51371) |
| quinine(1+) (CHEBI:137041) is a cinchona alkaloid (CHEBI:51323) |
| quinine(1+) (CHEBI:137041) is a organic cation (CHEBI:25697) |
| quinine(1+) (CHEBI:137041) is conjugate acid of quinine (CHEBI:15854) |
| Incoming Relation(s) |
| 3-hydroxyquinine (CHEBI:17685) has functional parent quinine(1+) (CHEBI:137041) |
| quinine sulfate (CHEBI:52250) has part quinine(1+) (CHEBI:137041) |
| quinine (CHEBI:15854) is conjugate base of quinine(1+) (CHEBI:137041) |
| quininyl group (CHEBI:52903) is substituent group from quinine(1+) (CHEBI:137041) |
| IUPAC Name |
|---|
| (9R)-9-hydroxy-6'-methoxy-8α-cinchonan-1-ium |
| UniProt Name | Source |
|---|---|
| quinine | UniProt |