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CHEBI:132817 - paeoniflorin sulfonate

ChEBI IDCHEBI:132817
ChEBI Namepaeoniflorin sulfonate
Stars
DefinitionA monoterpene glycoside with formula C23H28O14S, originally isolated from the roots of Paeonia lactiflora.
Last Modified20 January 2017
Submitterliuqingping
DownloadsMolfile
FormulaC23H28O14S
Net Charge0
Average Mass560.530
Monoisotopic Mass560.11998
SMILES[H][C@]12O[C@]3(OS(=O)(=O)O)C[C@](C)(O1)[C@@]1(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]3([H])[C@@]21COC(=O)c1ccccc1
InChIInChI=1S/C23H28O14S/c1-20-9-22(37-38(29,30)31)13-7-23(20,34-18-16(27)15(26)14(25)12(8-24)33-18)21(13,19(35-20)36-22)10-32-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27H,7-10H2,1H3,(H,29,30,31)/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23+/m1/s1
InChIKeyRJAGIUOUMHCXKT-HEQFYZJVSA-N
Species of MetaboliteComponentSourceComments
Paeonia lactiflora (ncbitaxon:35924) root (BTO:0001188) PubMed (21782011)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
paeoniflorin sulfonate (CHEBI:132817) has functional parent paeoniflorin (CHEBI:7889)
paeoniflorin sulfonate (CHEBI:132817) has role plant metabolite (CHEBI:76924)
paeoniflorin sulfonate (CHEBI:132817) is a benzoate ester (CHEBI:36054)
paeoniflorin sulfonate (CHEBI:132817) is a bridged compound (CHEBI:35990)
paeoniflorin sulfonate (CHEBI:132817) is a cyclic acetal (CHEBI:59770)
paeoniflorin sulfonate (CHEBI:132817) is a monoterpene glycoside (CHEBI:72293)
paeoniflorin sulfonate (CHEBI:132817) is a β-D-glucoside (CHEBI:22798)
IUPAC Name 
[(1aR,2S,3aR,5S,5aR,5bS)-1a-(β-D-glucopyranosyloxy)-2-methyl-5-(sulfooxy)tetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl benzoate
Manual XrefsDatabases
101382399PubChem Compound
Citations