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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (3R)-3-hydroxy-2,3-dihydrotabersoninium
ChEBI ID CHEBI:138461
ChEBI ASCII Name (3R)-3-hydroxy-2,3-dihydrotabersoninium
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C21H27N2O3
Net Charge +1
Average Mass 355.451
Monoisotopic Mass 355.20162
InChI InChI=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
InChIKey GITWMSHGVHCOTC-GZSKETOLSA-O
SMILES [C@@]123[C@@H](NC4=C1C=CC=C4)[C@](C[C@]5([C@@H]2[NH+](CC=C5)CC3)CC)(C(=O)OC)O
ChEBI Ontology
Outgoing (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 (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
Synonyms Sources
(3R)-3-hydroxy-2,3-dihydrotabersonine UniProt
methyl 3β-hydroxy-6,7-didehydro-2β,5α,12β,19α-aspidospermidin-9-inium-3α-carboxylate IUPAC
Manual Xref Database
CPD-19898 MetaCyc
View more database links
Last Modified
21 November 2017