CHEBI:141914 - isoretuline

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ChEBI Name isoretuline
ChEBI ID CHEBI:141914
Definition A monoterpenoid indole alkaloid with formula C21H26N2O2.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Mark Williams
Supplier Information
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Formula C21H26N2O2
Net Charge 0
Average Mass 338.444
Monoisotopic Mass 338.19943
InChI InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/b14-3-/t15-,16+,19-,20-,21+/m0/s1
InChIKey IJTKEUDLEABZCZ-YVBRLKKJSA-N
SMILES OC[C@H]1[C@@]2(N(C=3C([C@@]42[C@H]5N(CC4)C\C(\[C@@]1(C5)[H])=C\C)=CC=CC3)C(=O)C)[H]
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): 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 isoretuline (CHEBI:141914) is a acetamide (CHEBI:27856)
isoretuline (CHEBI:141914) is a monoterpenoid indole alkaloid (CHEBI:65323)
isoretuline (CHEBI:141914) is a organic heteropentacyclic compound (CHEBI:38164)
isoretuline (CHEBI:141914) is a primary alcohol (CHEBI:15734)
isoretuline (CHEBI:141914) is a tertiary amino compound (CHEBI:50996)
IUPAC Name
1-[(15β,19E)-17-hydroxycur-19-en-1-yl]ethanone
Synonyms Sources
(19E)-1-acetyl-19,20-didehydro-curan-17-ol ChemIDplus
16-epiretuline ChEBI
16-isoretuline ChemIDplus
Registry Numbers Types Sources
10388-62-2 CAS Registry Number ChemIDplus
9088159 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
11509972 PubMed citation Europe PMC
1795530 PubMed citation Europe PMC
Last Modified
11 September 2018