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CHEBI:142674 - 15α-stemmadenine(1+)

ChEBI IDCHEBI:142674
ChEBI Name15α-stemmadenine(1+)
Stars
ASCII Name15alpha-stemmadenine(1+)
DefinitionAn ammonium ion resulting from the protonation of the tertiary amino group of 15α-stemmadenine. The major species at pH 7.3.
Last Modified3 January 2019
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H27N2O3
Net Charge+1
Average Mass355.458
Monoisotopic Mass355.20162
SMILES[H][C@@]12CC[NH+](CCc3c(nc4ccccc34)[C@@]1(CO)C(=O)OC)C/C2=C/C
InChIInChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/p+1/b14-3-/t17-,21-/m0/s1
InChIKeyMBXJCHZRHROMQA-OSZHWHEXSA-O
ChEBI Ontology
Outgoing Relation(s)
15α-stemmadenine(1+) (CHEBI:142674) is a ammonium ion derivative (CHEBI:35274)
15α-stemmadenine(1+) (CHEBI:142674) is conjugate acid of 15α-stemmadenine (CHEBI:9260)
Incoming Relation(s)
15α-stemmadenine (CHEBI:9260) is conjugate base of 15α-stemmadenine(1+) (CHEBI:142674)
IUPAC Name 
(5E,6S,7S)-5-ethylidene-7-(hydroxymethyl)-7-(methoxycarbonyl)-1,2,3,4,5,6,7,8-octahydro-3,6-ethanoazonino[5,4-b]indol-3-ium
UniProt Name  Source
15α-stemmadenineUniProt
Manual XrefsDatabases
CPD-21546MetaCyc