CHEBI:57858 - atropinium

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ChEBI Name atropinium
ChEBI ID CHEBI:57858
Definition An ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C17H24NO3
Net Charge +1
Average Mass 290.37740
Monoisotopic Mass 290.17507
InChI InChI=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?
InChIKey RKUNBYITZUJHSG-SPUOUPEWSA-O
SMILES C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
atropine UniProt
atropinium cation ChEBI
atropinium(1+) ChEBI
Last Modified
04 August 2015