EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:58379 - deacetylipecoside(1+)

ChEBI IDCHEBI:58379
ChEBI Namedeacetylipecoside(1+)
Stars
DefinitionAn organic cation that is the conjugate acid of deacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3.
Last Modified24 January 2025
DownloadsMolfile
FormulaC25H34NO11
Net Charge+1
Average Mass524.543
Monoisotopic Mass524.21264
SMILES[H][C@]1(C[C@]2([H])C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2C=C)[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-MDXCLUIBSA-O
ChEBI Ontology
Outgoing Relation(s)
deacetylipecoside(1+) (CHEBI:58379) is a organic cation (CHEBI:25697)
deacetylipecoside(1+) (CHEBI:58379) is conjugate acid of deacetylipecoside (CHEBI:18106)
Incoming Relation(s)
6-O-methyl-N-deacetylipecoside(1+) (CHEBI:229558) has functional parent deacetylipecoside(1+) (CHEBI:58379)
deacetylipecoside (CHEBI:18106) is conjugate base of deacetylipecoside(1+) (CHEBI:58379)
IUPAC Name 
(2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl β-D-glucopyranoside
Synonym  Source
deacetylipecoside cationChEBI
UniProt Name  Source
deacetylipecosideUniProt