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CHEBI:177579 - lergotrile

ChEBI IDCHEBI:177579
ChEBI Namelergotrile
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H18ClN3
Net Charge0
Average Mass299.805
Monoisotopic Mass299.11893
SMILES[H][C@@]12Cc3c(Cl)nc4cccc(c34)[C@@]1([H])C[C@@H](CC#N)CN2C
InChIInChI=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
InChIKeyJKAHWGPTNVUTNB-IXPVHAAZSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
D04693KEGG DRUG
5293644ChemSpider
Registry NumbersSources
CAS:36945-03-6ChemIDplus