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CHEBI:136640 - (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium

ChEBI IDCHEBI:136640
ChEBI Name(3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium
Stars
ASCII Name(3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium
DefinitionAn indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3.
Last Modified21 June 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC22H27N2O4
Net Charge+1
Average Mass383.468
Monoisotopic Mass383.19653
SMILES[H][C@]12[NH+]3CC=C[C@@]1(CC)C[C@](O)(C(=O)OC)C1=Nc4cc(OC)ccc4[C@@]12CC3
InChIInChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/p+1/t18-,20-,21-,22+/m0/s1
InChIKeyADHQBWGHPFFYKI-JKLQHZFJSA-O
ChEBI Ontology
Outgoing Relation(s)
(3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium (CHEBI:136640) is a indole alkaloid cation (CHEBI:60521)
(3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium (CHEBI:136640) is conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine (CHEBI:137485)
Incoming Relation(s)
(3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine (CHEBI:137485) is conjugate base of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium (CHEBI:136640)
IUPAC Name 
(3β,5α,12β,19α)-3-hydroxy-16-methoxy-3-(methoxycarbonyl)-1,2,6,7-tetradehydroaspidospermidin-9-ium
UniProt Name  Source
(3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonineUniProt
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