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CHEBI:77725 - 17-O-acetylnorajmaline(1+)

ChEBI IDCHEBI:77725
ChEBI Name17-O-acetylnorajmaline(1+)
Stars
ASCII Name17-O-acetylnorajmaline(1+)
DefinitionAn indole alkaloid cation that is the conjugate acid of 17-O-acetylnorajmaline, obtained by protonation of the tertiary amino function. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified19 June 2014
SubmitterAnne Morgat
DownloadsMolfile
FormulaC21H27N2O3
Net Charge+1
Average Mass355.458
Monoisotopic Mass355.20162
SMILES[H][C@@]12Nc3ccccc3[C@]13C[C@H]1C([C@H]4C[C@]2([H])[NH+]1[C@H](O)[C@H]4CC)[C@H]3OC(C)=O
InChIInChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/p+1/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1
InChIKeyVAOXSMUPPRUEKF-VFHMDEBLSA-O
ChEBI Ontology
Outgoing Relation(s)
17-O-acetylnorajmaline(1+) (CHEBI:77725) is a indole alkaloid cation (CHEBI:60521)
17-O-acetylnorajmaline(1+) (CHEBI:77725) is conjugate acid of 17-O-acetylnorajmaline (CHEBI:17384)
Incoming Relation(s)
17-O-acetylnorajmaline (CHEBI:17384) is conjugate base of 17-O-acetylnorajmaline(1+) (CHEBI:77725)
IUPAC Name 
(2β,7β,16ξ,17R,20β,21α)-21-hydroxy-2,7,19,20-tetrahydro-7,17-cyclosarpagan-4-ium-17-yl acetate
UniProt Name  Source
17-O-acetylnorajmalineUniProt
Citations