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CHEBI:141914 - isoretuline

ChEBI IDCHEBI:141914
ChEBI Nameisoretuline
Stars
DefinitionA monoterpenoid indole alkaloid with formula C21H26N2O2.
Last Modified11 September 2018
Submittermwilliams
DownloadsMolfile
FormulaC21H26N2O2
Net Charge0
Average Mass338.451
Monoisotopic Mass338.19943
SMILES[H][C@@]12C[C@@H]3N(CC[C@@]34c3ccccc3N(C(C)=O)[C@@]4([H])[C@@H]1CO)C/C2=C/C
InChIInChI=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
InChIKeyIJTKEUDLEABZCZ-YVBRLKKJSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
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  Source
(19E)-1-acetyl-19,20-didehydro-curan-17-olChemIDplus
16-isoretulineChemIDplus
16-epiretulineChEBI
Registry NumbersSources
Reaxys:9088159Reaxys
CAS:10388-62-2ChemIDplus
Citations