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CHEBI:58091 - deacetylisoipecoside(1+)

ChEBI IDCHEBI:58091
ChEBI Namedeacetylisoipecoside(1+)
Stars
DefinitionThe ammonium ion resulting from addition of a proton to the nitrogen of deacetylisoipecoside.
Last Modified24 January 2025
DownloadsMolfile
FormulaC25H34NO11
Net Charge+1
Average Mass524.543
Monoisotopic Mass524.21264
SMILES[H][C@]1(C=C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@]1([H])C[C@]1([H])[NH2+]CCc2cc(O)c(O)cc21
InChIInChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1
InChIKeyMTAVTRZTGFLKSC-ONGZBVEHSA-O
ChEBI Ontology
Outgoing Relation(s)
deacetylisoipecoside(1+) (CHEBI:58091) is a ammonium ion derivative (CHEBI:35274)
deacetylisoipecoside(1+) (CHEBI:58091) is a organic anion (CHEBI:25696)
deacetylisoipecoside(1+) (CHEBI:58091) is conjugate acid of deacetylisoipecoside (CHEBI:17286)
Incoming Relation(s)
deacetylisoipecoside (CHEBI:17286) is conjugate base of deacetylisoipecoside(1+) (CHEBI:58091)
IUPAC Name 
(2S,3R,4S)-4-{[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-3-ethenyl-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl β-D-glucopyranoside
Synonym  Source
deacetylisoipecoside cationChEBI
UniProt Name  Source
deacetylisoipecosideUniProt