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CHEBI:142530 - alstonine(1+)

ChEBI IDCHEBI:142530
ChEBI Namealstonine(1+)
Stars
DefinitionAn organic cation resulting from the protonation of the carbonilide moiety of alstonine. The major microspecies at pH 7.3.
Last Modified14 November 2018
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H21N2O3
Net Charge+1
Average Mass349.410
Monoisotopic Mass349.15467
SMILES[H][C@@]12C[n+]3ccc4c(nc5ccccc54)c3C[C@]1([H])C(C(=O)OC)=CO[C@H]2C
InChIInChI=1S/C21H20N2O3/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/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16-/m0/s1
InChIKeyWYTGDNHDOZPMIW-RCBQFDQVSA-O
Species of MetaboliteComponentSourceComments
Rauvolfia obscura (IPNI:81602-1) stem (BTO:0001300) Article (Timmins, P. and Court, W.E. (1976) Stem alkaloids of Rauwolfia obscura. Phytochemistry, 15(5), 733-735.)
ChEBI Ontology
Outgoing Relation(s)
alstonine(1+) (CHEBI:142530) is a organic cation (CHEBI:25697)
alstonine(1+) (CHEBI:142530) is conjugate acid of alstonine (CHEBI:2612)
Incoming Relation(s)
alstonine (CHEBI:2612) is conjugate base of alstonine(1+) (CHEBI:142530)
IUPAC Name 
(19α,20α)-16-(methoxycarbonyl)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium
UniProt Name  Source
alstonineUniProt
Registry NumbersSources
Reaxys:3917129Reaxys
CAS:47485-83-6ChemIDplus