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CHEBI:92629 - (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

ChEBI IDCHEBI:92629
ChEBI Name(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
Stars
Last Modified22 February 2017
DownloadsMolfile
FormulaC21H27N3O2
Net Charge0
Average Mass353.466
Monoisotopic Mass353.21033
SMILESCC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIInChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1
InChIKeyKPJZHOPZRAFDTN-ZRGWGRIASA-N
Roles Classification
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)
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide (CHEBI:92629) is a ergoline alkaloid (CHEBI:60529)
Synonyms  Source
deserilDrugCentral
methysergide maleateDrugCentral
methysergidDrugCentral
Manual XrefsDatabases
LSM-2786LINCS
1775DrugCentral
Registry NumbersSources
CAS:361-37-5DrugCentral