CHEBI:79041 - umeclidinium

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ChEBI Name umeclidinium
ChEBI ID CHEBI:79041
Definition A quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by 2-(benzyloxy)ethyl and hydroxy(diphenyl)methyl groups respectively.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C29H34NO2
Net Charge +1
Average Mass 428.58520
Monoisotopic Mass 428.25841
InChI InChI=1S/C29H34NO2/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25/h1-15,31H,16-24H2/q+1/t28-,30+
InChIKey FVTWTVQXNAJTQP-KRKINAOUSA-N
SMILES OC(c1ccccc1)(c1ccccc1)[C@]12CC[N@+](CCOCc3ccccc3)(CC1)CC2
Roles Classification
Biological Role(s): muscarinic antagonist
A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
Application(s): muscarinic antagonist
A drug that binds to but does not activate muscarinic cholinergic receptors, thereby blocking the actions of endogenous acetylcholine or exogenous agonists.
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ChEBI Ontology
Outgoing umeclidinium (CHEBI:79041) has role muscarinic antagonist (CHEBI:48876)
umeclidinium (CHEBI:79041) is a quaternary ammonium ion (CHEBI:35267)
Incoming umeclidinium bromide (CHEBI:79040) has part umeclidinium (CHEBI:79041)
IUPAC Name
1-[2-(benzyloxy)ethyl]-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane
Manual Xref Database
D10180 KEGG DRUG
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Registry Numbers Types Sources
869185-19-3 CAS Registry Number KEGG DRUG
869185-19-3 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
23026438 PubMed citation Europe PMC
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Last Modified
22 February 2017