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CHEBI:5957 - ipratropium bromide hydrate

Default Structure
ChEBI IDCHEBI:5957
ChEBI Nameipratropium bromide hydrate
Stars
DefinitionThe monohydrate form of ipratropium bromide. An anticholinergic drug, ipratropium bromide blocks the muscarinic cholinergic receptors in the smooth muscles of the bronchi in the lungs. This opens the bronchi, so providing relief in chronic obstructive pulmonary disease and acute asthma.
Last Modified13 August 2010
DownloadsMolfile
FormulaBr.C20H30NO3.H2O
Net Charge0
Average Mass430.383
Monoisotopic Mass429.15147
SMILES[Br-].[H]O[H].[H][C@]12CC[C@]([H])(C[C@H](OC(=O)C(CO)c3ccccc3)C1)[N@+]2(C)C(C)C
InChIInChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21+;;
InChIKeyKEWHKYJURDBRMN-ZEODDXGYSA-M
Roles Classification
Biological Role:
muscarinic antagonist  A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
Applications:
bronchodilator agent  An agent that causes an increase in the expansion of a bronchus or bronchial tubes.
muscarinic antagonist  A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
ChEBI Ontology
Outgoing Relation(s)
ipratropium bromide hydrate (CHEBI:5957) has part ipratropium bromide (CHEBI:46659)
ipratropium bromide hydrate (CHEBI:5957) has role bronchodilator agent (CHEBI:35523)
ipratropium bromide hydrate (CHEBI:5957) has role muscarinic antagonist (CHEBI:48876)
ipratropium bromide hydrate (CHEBI:5957) is a hydrate (CHEBI:35505)
IUPAC Name 
(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide—water (1/1)
Synonyms  Source
ipratropium bromideChemIDplus
ipratropium bromide hydrateChemIDplus
ipratropium bromide monohydrateChEBI
Manual XrefsDatabases
D02212KEGG DRUG
DB00332DrugBank
Registry NumbersSources
CAS:66985-17-9ChemIDplus