EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:67147 - fumigaclavine C(1+)

ChEBI IDCHEBI:67147
ChEBI Namefumigaclavine C(1+)
Stars
DefinitionAn ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine C; major species at pH 7.3.
Last Modified20 August 2012
SubmitterKAX
DownloadsMolfile
FormulaC23H31N2O2
Net Charge+1
Average Mass367.513
Monoisotopic Mass367.23800
SMILES[H][C@@]12c3cccc4nc(C(C)(C)C=C)c(c34)C[C@@]1([H])[NH+](C)C[C@H](C)[C@@H]2OC(C)=O
InChIInChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18+,20+,21-/m0/s1
InChIKeyOSICWVVWEXKSBD-LFAYTRTRSA-O
ChEBI Ontology
Outgoing Relation(s)
fumigaclavine C(1+) (CHEBI:67147) is a ammonium ion derivative (CHEBI:35274)
fumigaclavine C(1+) (CHEBI:67147) is a organic cation (CHEBI:25697)
fumigaclavine C(1+) (CHEBI:67147) is conjugate acid of fumigaclavine C (CHEBI:64673)
Incoming Relation(s)
fumigaclavine C (CHEBI:64673) is conjugate base of fumigaclavine C(1+) (CHEBI:67147)
IUPAC Name 
(8β,9β)-6,8-dimethyl-2-(2-methylbut-3-en-2-yl)ergolin-6-ium-9-yl acetate
UniProt Name  Source
fumigaclavine CUniProt
Manual XrefsDatabases
CPD-14469MetaCyc
CPD-12338MetaCyc