CHEBI:78734 - tropan-3α-yl 3-hydroxy-2-phenylpropanoate

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ChEBI Name tropan-3α-yl 3-hydroxy-2-phenylpropanoate
ChEBI ID CHEBI:78734
ChEBI ASCII Name tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate
Definition A tropane alkaloid that is (1R,5)-8-methyl-8-azabicyclo[3.2.1]octane substituted by a (3-hydroxy-2-phenylpropanoyl)oxy group at position 3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C17H23NO3
Net Charge 0
Average Mass 289.36940
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?
InChIKey RKUNBYITZUJHSG-SPUOUPEWSA-N
SMILES CN1[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.
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 tropan-3α-yl 3-hydroxy-2-phenylpropanoate (CHEBI:78734) has functional parent tropic acid (CHEBI:30765)
tropan-3α-yl 3-hydroxy-2-phenylpropanoate (CHEBI:78734) has functional parent tropine (CHEBI:15884)
tropan-3α-yl 3-hydroxy-2-phenylpropanoate (CHEBI:78734) has role plant metabolite (CHEBI:76924)
tropan-3α-yl 3-hydroxy-2-phenylpropanoate (CHEBI:78734) is a propanoate ester (CHEBI:36243)
tropan-3α-yl 3-hydroxy-2-phenylpropanoate (CHEBI:78734) is a tropane alkaloid (CHEBI:37332)
tropan-3α-yl 3-hydroxy-2-phenylpropanoate (CHEBI:78734) is conjugate base of atropinium (CHEBI:57858)
Incoming (R)-atropine (CHEBI:48882) is a tropan-3α-yl 3-hydroxy-2-phenylpropanoate (CHEBI:78734)
(S)-atropine (CHEBI:17486) is a tropan-3α-yl 3-hydroxy-2-phenylpropanoate (CHEBI:78734)
atropinium (CHEBI:57858) is conjugate acid of tropan-3α-yl 3-hydroxy-2-phenylpropanoate (CHEBI:78734)
IUPAC Name
(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate
Synonym Source
dl-Hyoscyamine KEGG COMPOUND
Database Links Databases
C00002277 KNApSAcK
C01479 KEGG COMPOUND
D00113 KEGG DRUG
View more database links
Registry Number Type Source
51-55-8 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014