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CHEBI:65042 - agroclavine(1+)

ChEBI IDCHEBI:65042
ChEBI Nameagroclavine(1+)
Stars
DefinitionAn ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3.
Last Modified26 June 2012
SubmitterGareth Owen
DownloadsMolfile
FormulaC16H19N2
Net Charge+1
Average Mass239.342
Monoisotopic Mass239.15428
SMILES[H][C@@]12Cc3cnc4cccc(c34)[C@@]1([H])C=C(C)C[NH+]2C
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/p+1/t13-,15-/m1/s1
InChIKeyXJOOMMHNYOJWCZ-UKRRQHHQSA-O
ChEBI Ontology
Outgoing Relation(s)
agroclavine(1+) (CHEBI:65042) is a ammonium ion derivative (CHEBI:35274)
agroclavine(1+) (CHEBI:65042) is conjugate acid of agroclavine (CHEBI:2519)
Incoming Relation(s)
agroclavine (CHEBI:2519) is conjugate base of agroclavine(1+) (CHEBI:65042)
IUPAC Name 
6,8-dimethyl-8,9-didehydroergolin-6-ium
Synonym  Source
(6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-7-iumIUPAC
UniProt Name  Source
agroclavineUniProt
Manual XrefsDatabases
CPD-12357MetaCyc