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CHEBI:140113 - tematropium methylsulfate

ChEBI IDCHEBI:140113
ChEBI Nametematropium methylsulfate
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Last Modified13 February 2018
Submittermwilliams
DownloadsMolfile
FormulaC20H28NO4.CH3O4S
Net Charge0
Average Mass457.545
Monoisotopic Mass457.17704
SMILESCOS(=O)(=O)[O-].[H][C@]12CC[C@]([H])(CC(OC(=O)C(C(=O)OCC)c3ccccc3)C1)[N+]2(C)C
InChIInChI=1S/C20H28NO4.CH4O4S/c1-4-24-19(22)18(14-8-6-5-7-9-14)20(23)25-17-12-15-10-11-16(13-17)21(15,2)3;1-5-6(2,3)4/h5-9,15-18H,4,10-13H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/t15-,16+,17?,18?;
InChIKeyYLMCBOIUJONUGH-JFHFZLIBSA-M
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)
tematropium methylsulfate (CHEBI:140113) is a tropane alkaloid (CHEBI:37332)
Manual XrefsDatabases
D06061KEGG DRUG