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CHEBI:5956 - ipratropium

ChEBI IDCHEBI:5956
ChEBI Nameipratropium
Stars
Last Modified22 February 2017
DownloadsMolfile
FormulaC20H30NO3
Net Charge+1
Average Mass332.464
Monoisotopic Mass332.22202
SMILES[H][C@]12CC[C@]([H])(C[C@H](OC(=O)C(CO)c3ccccc3)C1)[N@+]2(C)C(C)C
InChIInChI=1S/C20H30NO3/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/q+1/t16-,17+,18+,19?,21+
InChIKeyOEXHQOGQTVQTAT-JRNQLAHRSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
ipratropium (CHEBI:5956) is a propanoate ester (CHEBI:36243)
ipratropium (CHEBI:5956) is a quaternary ammonium ion (CHEBI:35267)
ipratropium (CHEBI:5956) is a tropane alkaloid (CHEBI:37332)
Incoming Relation(s)
ipratropium bromide (CHEBI:46659) has part ipratropium (CHEBI:5956)
ipratropium chloride (CHEBI:553542) has part ipratropium (CHEBI:5956)
IUPAC Name 
(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane
Synonym  Source
IpratropiumKEGG COMPOUND
Manual XrefsDatabases
C07052KEGG COMPOUND
Registry NumbersSources
Beilstein:5881723Beilstein
Beilstein:10733804Beilstein
CAS:60205-81-4KEGG COMPOUND
CAS:60205-81-4ChemIDplus