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

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ChEBI Name (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
ChEBI ID CHEBI:92629
Stars This entity has been manually annotated by a third party.
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Formula C21H27N3O2
Net Charge 0
Average Mass 353.459
Monoisotopic Mass 353.210
InChI InChI=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
InChIKey KPJZHOPZRAFDTN-ZRGWGRIASA-N
SMILES CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C
Roles Classification
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 )
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ChEBI Ontology
Outgoing (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 Sources
deseril DrugCentral
methysergid DrugCentral
methysergide maleate DrugCentral
Manual Xrefs Databases
1775 DrugCentral
LSM-2786 LINCS
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Registry Number Type Source
361-37-5 CAS Registry Number DrugCentral
Last Modified
22 February 2017