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CHEBI:65036 - didehydroagroclavine

ChEBI IDCHEBI:65036
ChEBI Namedidehydroagroclavine
Stars
DefinitionA cationic ergot alkaloid that is the 6,8-dimethyl-6,7,8,9-tetradehydro derivative of ergoline.
Last Modified22 October 2012
SubmitterKAX
DownloadsMolfile
FormulaC16H17N2
Net Charge+1
Average Mass237.326
Monoisotopic Mass237.13862
SMILES[H][C@@]12Cc3cnc4cccc(c34)[C@@]1([H])C=C(C)C=[N+]2C
InChIInChI=1S/C16H17N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8-9,13,15,17H,7H2,1-2H3/q+1/t13-,15-/m1/s1
InChIKeyCATKRDCRCIXECQ-UKRRQHHQSA-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)
didehydroagroclavine (CHEBI:65036) has parent hydride ergoline (CHEBI:38484)
didehydroagroclavine (CHEBI:65036) is a ergot alkaloid (CHEBI:23943)
didehydroagroclavine (CHEBI:65036) is a organic cation (CHEBI:25697)
IUPAC Name 
6,8-dimethyl-6,7,8,9-tetradehydroergolin-6-ium
Synonyms  Source
(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,5,9,12,14-hexaen-6-iumChEBI
6,7-didehydroagroclavineChEBI
UniProt Name  Source
didehydroagroclavineUniProt
Citations