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CHEBI:67145 - fumigaclavine A(1+)

ChEBI IDCHEBI:67145
ChEBI Namefumigaclavine A(1+)
Stars
DefinitionAn ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine A; major species at pH 7.3.
Last Modified20 August 2012
SubmitterKAX
DownloadsMolfile
FormulaC18H23N2O2
Net Charge+1
Average Mass299.394
Monoisotopic Mass299.17540
SMILES[H][C@@]12c3cccc4ncc(c34)C[C@@]1([H])[NH+](C)C[C@H](C)[C@@H]2OC(C)=O
InChIInChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1
InChIKeyGJSSYQDXZLZOLR-IMKJFWDFSA-O
ChEBI Ontology
Outgoing Relation(s)
fumigaclavine A(1+) (CHEBI:67145) is a ammonium ion derivative (CHEBI:35274)
fumigaclavine A(1+) (CHEBI:67145) is a organic cation (CHEBI:25697)
fumigaclavine A(1+) (CHEBI:67145) is conjugate acid of fumigaclavine A (CHEBI:67159)
Incoming Relation(s)
fumigaclavine A (CHEBI:67159) is conjugate base of fumigaclavine A(1+) (CHEBI:67145)
IUPAC Name 
(8β,9β)-6,8-dimethylergolin-6-ium-9-yl acetate
UniProt Name  Source
fumigaclavine AUniProt
Manual XrefsDatabases
CPD-12329MetaCyc
Citations