CHEBI:177579 - lergotrile

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name lergotrile
ChEBI ID CHEBI:177579
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C17H18ClN3
Net Charge 0
Average Mass 299.800
Monoisotopic Mass 299.11893
InChI InChI=1S/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/t10-,12-,15-/m1/s1
InChIKey JKAHWGPTNVUTNB-IXPVHAAZSA-N
SMILES ClC=1NC=2C3=C([C@@]4([C@](N(C[C@@H](C4)CC#N)C)(CC31)[H])[H])C=CC2
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing lergotrile (CHEBI:177579) is a organic heterotetracyclic compound (CHEBI:38163)
lergotrile (CHEBI:177579) is a organonitrogen heterocyclic compound (CHEBI:38101)
IUPAC Name
2-[(6aR,9S,10aR)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-g]quinolin-9-yl]acetonitrile
Manual Xrefs Databases
5293644 ChemSpider
D04693 KEGG DRUG
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Registry Number Type Source
36945-03-6 CAS Registry Number ChemIDplus