CHEBI:137041 - quinine(1+)

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ChEBI Name quinine(1+)
ChEBI ID CHEBI:137041
Definition The monoprotonated form of quinine, the predominant species at pH7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C20H25N2O2
Net Charge +1
Average Mass 325.42470
Monoisotopic Mass 325.19105
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
SMILES [H][C@]1(C[C@@H]2CC[N@H+]1C[C@@H]2C=C)[C@H](O)c1ccnc2ccc(OC)cc12
Roles Classification
Biological Role(s): 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.
(via alkaloid )
Application(s): 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.
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.
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ChEBI Ontology
Outgoing 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 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
Synonym Source
quinine UniProt
Last Modified
24 January 2011