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CHEBI:2519 - agroclavine

ChEBI IDCHEBI:2519
ChEBI Nameagroclavine
Stars
DefinitionAn ergot alkaloid that is ergoline which contains a double bond between positions 8 and 9, and which is substituted by methyl groups at positions 6 and 8.
Last Modified28 July 2014
DownloadsMolfile
FormulaC16H18N2
Net Charge0
Average Mass238.334
Monoisotopic Mass238.14700
SMILES[H][C@@]12Cc3cnc4cccc(c34)[C@@]1([H])C=C(C)CN2C
InChIInChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
InChIKeyXJOOMMHNYOJWCZ-UKRRQHHQSA-N
Wikipedia
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)
agroclavine (CHEBI:2519) is a ergot alkaloid (CHEBI:23943)
agroclavine (CHEBI:2519) is conjugate base of agroclavine(1+) (CHEBI:65042)
Incoming Relation(s)
agroclavine(1+) (CHEBI:65042) is conjugate acid of agroclavine (CHEBI:2519)
IUPAC Name 
6,8-dimethyl-8,9-didehydroergoline
Synonyms  Source
(5R,10R)-agroclavineChEBI
(6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolineIUPAC
8,9-didehydro-6,8-dimethylergolineChemIDplus
(−)-agroclavineChEBI
Manual XrefsDatabases
AgroclavineWikipedia
C00001677KNApSAcK
C09023KEGG COMPOUND
CPD-12357MetaCyc
US2835675Patent
Registry NumbersSources
Reaxys:24966Reaxys
CAS:548-42-5ChemIDplus
CAS:548-42-5KEGG COMPOUND
Citations