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CHEBI:138461 - (3R)-3-hydroxy-2,3-dihydrotabersoninium

ChEBI IDCHEBI:138461
ChEBI Name(3R)-3-hydroxy-2,3-dihydrotabersoninium
Stars
ASCII Name(3R)-3-hydroxy-2,3-dihydrotabersoninium
DefinitionAn indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3.
Last Modified21 November 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H27N2O3
Net Charge+1
Average Mass355.458
Monoisotopic Mass355.20162
SMILESCC[C@]12C=CC[NH+]3CC[C@@]4(c5ccccc5N[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C21H26N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,16-17,22,25H,3,10-13H2,1-2H3/p+1/t16-,17+,19+,20+,21-/m1/s1
InChIKeyGITWMSHGVHCOTC-GZSKETOLSA-O
ChEBI Ontology
Outgoing Relation(s)
(3R)-3-hydroxy-2,3-dihydrotabersoninium (CHEBI:138461) is a indole alkaloid cation (CHEBI:60521)
(3R)-3-hydroxy-2,3-dihydrotabersoninium (CHEBI:138461) is conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine (CHEBI:139122)
Incoming Relation(s)
(3R)-3-hydroxy-2,3-dihydrotabersonine (CHEBI:139122) is conjugate base of (3R)-3-hydroxy-2,3-dihydrotabersoninium (CHEBI:138461)
IUPAC Name 
(2β,3β,5α,9β,12β,19α)-3-hydroxy-3-(methoxycarbonyl)-6,7-didehydroaspidospermidin-9-ium
Synonym  Source
methyl 3β-hydroxy-6,7-didehydro-2β,5α,12β,19α-aspidospermidin-9-inium-3α-carboxylateIUPAC
UniProt Name  Source
(3R)-3-hydroxy-2,3-dihydrotabersonineUniProt
Manual XrefsDatabases
CPD-19898MetaCyc