EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:142527 - ajmalicine(1+)

ChEBI IDCHEBI:142527
ChEBI Nameajmalicine(1+)
Stars
DefinitionAn ammonium ion resulting from the protonation of the tertiary amino group of ajmalicine. The major species at pH 7.3.
Last Modified12 November 2018
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H25N2O3
Net Charge+1
Average Mass353.442
Monoisotopic Mass353.18597
SMILES[H][C@@]12C[C@]3([H])C(C(=O)OC)=CO[C@@H](C)[C@@]3([H])C[NH+]1CCc1c2nc2ccccc12
InChIInChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16+,19-/m0/s1
InChIKeyGRTOGORTSDXSFK-XJTZBENFSA-O
ChEBI Ontology
Outgoing Relation(s)
ajmalicine(1+) (CHEBI:142527) is a ammonium ion derivative (CHEBI:35274)
ajmalicine(1+) (CHEBI:142527) is conjugate acid of ajmalicine (CHEBI:2524)
Incoming Relation(s)
ajmalicine (CHEBI:2524) is conjugate base of ajmalicine(1+) (CHEBI:142527)
IUPAC Name 
(19α)-16-(methoxycarbonyl)-19-methyl-16,17-didehydro-18-oxayohimban-4-ium
UniProt Name  Source
ajmalicineUniProt