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CHEBI:57858 - atropinium

ChEBI IDCHEBI:57858
ChEBI Nameatropinium
Stars
DefinitionAn ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3.
Last Modified4 August 2015
DownloadsMolfile
FormulaC17H24NO3
Net Charge+1
Average Mass290.383
Monoisotopic Mass290.17507
SMILESC[NH+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16?
InChIKeyRKUNBYITZUJHSG-SPUOUPEWSA-O
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
atropinium (CHEBI:57858) has role plant metabolite (CHEBI:76924)
atropinium (CHEBI:57858) is a ammonium ion derivative (CHEBI:35274)
atropinium (CHEBI:57858) is conjugate acid of tropan-3α-yl 3-hydroxy-2-phenylpropanoate (CHEBI:78734)
Incoming Relation(s)
tropan-3α-yl 3-hydroxy-2-phenylpropanoate (CHEBI:78734) is conjugate base of atropinium (CHEBI:57858)
IUPAC Name 
(3-endo,8-syn)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane
Synonyms  Source
atropinium(1+)ChEBI
atropinium cationChEBI
UniProt Name  Source
atropineUniProt