RefMet Compound Details

RefMet IDRM0155879
MW structure40869 (View MW Metabolite Database details)
RefMet name1-Salicylate glucuronide
Systematic name(2S,3S,4S,5R,6S)-6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESc1ccc(c(c1)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass314.063785 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC13H14O9View other entries in RefMet with this formula
InChIInChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,
13+/m0/s1
InChIKeyJSCWDKKMLIQCMR-CDHFTJPESA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassCarbohydrates
Main ClassMonosaccharides
Sub ClassSugar acids
Pubchem CID3084023
ChEBI ID73961
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 1-Salicylate glucuronide

Rxn IDKEGG ReactionEnzyme
R01383 UDP-glucuronate + ROH <=> UDP + beta-D-GlucuronosideUDPglucuronate beta-D-glucuronosyltransferase (acceptor-unspecific)
R01478 H2O + beta-D-Glucuronoside <=> D-Glucuronate + Alcoholbeta-D-glucuronoside glucuronosohydrolase

Table of KEGG human pathways containing 1-Salicylate glucuronide

Pathway IDHuman Pathway# of reactions
hsa00040 Pentose and glucuronate interconversions 2
  logo