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CHEBI:65034 - 6,8-dimethyl-6,7-didehydroergolin-6-ium

ChEBI IDCHEBI:65034
ChEBI Name6,8-dimethyl-6,7-didehydroergolin-6-ium
Stars
DefinitionA cationic ergot alkaloid that is the 6,8-dimethyl-6,7-didehydro derivative of ergoline.
Secondary ChEBI IDCHEBI:65033
Last Modified3 August 2012
SubmitterKAX
DownloadsMolfile
FormulaC16H19N2
Net Charge+1
Average Mass239.342
Monoisotopic Mass239.15428
SMILES[H][C@@]12Cc3cnc4cccc(c34)[C@@]1([H])CC(C)C=[N+]2C
InChIInChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1
InChIKeyFGVUDRMBAMEJCE-SKNXHYNKSA-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)
6,8-dimethyl-6,7-didehydroergolin-6-ium (CHEBI:65034) has parent hydride ergoline (CHEBI:38484)
6,8-dimethyl-6,7-didehydroergolin-6-ium (CHEBI:65034) is a ergot alkaloid (CHEBI:23943)
6,8-dimethyl-6,7-didehydroergolin-6-ium (CHEBI:65034) is a organic cation (CHEBI:25697)
IUPAC Name 
6,8-dimethyl-6,7-didehydroergolin-6-ium
Synonym  Source
(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),5,9,12,14-pentaen-6-iumChEBI
UniProt Name  Source
6,8-dimethyl-6,7-didehydroergolineUniProt
Registry NumbersSources
Reaxys:20087509Reaxys
Citations