CHEBI:65042 - agroclavine(1+)

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ChEBI Name agroclavine(1+)
ChEBI ID CHEBI:65042
Definition An ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C16H19N2
Net Charge +1
Average Mass 239.33550
Monoisotopic Mass 239.15428
InChI InChI=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
InChIKey XJOOMMHNYOJWCZ-UKRRQHHQSA-O
SMILES [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C=C(C)C[NH+]2C
ChEBI Ontology
Outgoing agroclavine(1+) (CHEBI:65042) is a ammonium ion derivative (CHEBI:35274)
agroclavine(1+) (CHEBI:65042) is conjugate acid of agroclavine (CHEBI:2519)
Incoming agroclavine (CHEBI:2519) is conjugate base of agroclavine(1+) (CHEBI:65042)
IUPAC Name
6,8-dimethyl-8,9-didehydroergolin-6-ium
Synonyms Sources
(6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-7-ium IUPAC
agroclavine UniProt
Manual Xref Database
CPD-12357 MetaCyc
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Last Modified
26 June 2012