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CHEBI:58485 - 3-hydroxy-16-methoxy-2,3-dihydrotabersoninium

Default Structure
ChEBI IDCHEBI:58485
ChEBI Name3-hydroxy-16-methoxy-2,3-dihydrotabersoninium
Stars
DefinitionAn indole alkaloid cation that is the conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3.
Last Modified21 November 2017
DownloadsMolfile
FormulaC22H29N2O4
Net Charge+1
Average Mass385.484
Monoisotopic Mass385.21218
SMILESCC[C@]12C=CC[NH+]3CC[C@@]4(c5ccc(OC)cc5N[C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C22H28N2O4/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/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1
InChIKeyMLIQIRKAHMVCDD-MMGCJVFTSA-O
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-16-methoxy-2,3-dihydrotabersoninium (CHEBI:58485) is a indole alkaloid cation (CHEBI:60521)
3-hydroxy-16-methoxy-2,3-dihydrotabersoninium (CHEBI:58485) is conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine (CHEBI:18430)
Incoming Relation(s)
3-hydroxy-16-methoxy-2,3-dihydrotabersonine (CHEBI:18430) is conjugate base of 3-hydroxy-16-methoxy-2,3-dihydrotabersoninium (CHEBI:58485)
IUPAC Name 
methyl 3β-hydroxy-16-methoxy-6,7-didehydro-2β,5α,12β,19α-aspidospermidin-9-inium-3α-carboxylate
UniProt Name  Source
(3R)-3-hydroxy-16-methoxy-2,3-dihydrotabersonineUniProt