CHEBI:17486 - (S)-atropine

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ChEBI Name (S)-atropine
ChEBI ID CHEBI:17486
ChEBI ASCII Name (S)-atropine
Definition An atropine with a 2S-configuration.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:44734, CHEBI:13124, CHEBI:21331, CHEBI:6247
Supplier Information
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Formula C17H23NO3
Net Charge 0
Average Mass 289.36946
Monoisotopic Mass 289.168
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/t13-,14+,15+,16-/m1/s1
InChIKey RKUNBYITZUJHSG-FXUDXRNXSA-N
SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](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.
(via tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate )
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (S)-atropine (CHEBI:17486) has functional parent (S)-tropic acid (CHEBI:30766)
(S)-atropine (CHEBI:17486) is a tropan-3α-yl 3-hydroxy-2-phenylpropanoate (CHEBI:78734)
(S)-atropine (CHEBI:17486) is conjugate base of (S)-atropinium (CHEBI:58164)
Incoming atropine (CHEBI:16684) has part (S)-atropine (CHEBI:17486)
(S)-atropinium (CHEBI:58164) is conjugate acid of (S)-atropine (CHEBI:17486)
IUPAC Names
(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate
tropan-3α-yl (2S)-3-hydroxy-2-phenylpropanoate
Synonyms Sources
(−)-atropine ChemIDplus
(−)-hyoscyamine ChemIDplus
(S)-(−)-hyoscyamine ChemIDplus
[3(S)-endo]-α-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester NIST Chemistry WebBook
Daturine KEGG COMPOUND
Duboisine KEGG COMPOUND
hyoscyamine KEGG DRUG
L-Hyoscyamine KEGG COMPOUND
l-hyoscyamine ChemIDplus
L-Tropine tropate KEGG COMPOUND
tropine, (−)-tropate NIST Chemistry WebBook
Manual Xrefs Databases
1402 DrugCentral
C00002293 KNApSAcK
C02046 KEGG COMPOUND
D00147 KEGG DRUG
DB00424 DrugBank
OIN PDBeChem
View more database links
Registry Numbers Types Sources
101-31-5 CAS Registry Number KEGG COMPOUND
101-31-5 CAS Registry Number ChemIDplus
101-31-5 CAS Registry Number NIST Chemistry WebBook
91259 Reaxys Registry Number Reaxys
91259 Beilstein Registry Number Beilstein
Last Modified
22 February 2017