RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0187005
RefMet nameGluconapin
Systematic name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1E)-N-sulfooxypent-4-enimidothioate
SynonymsPubChem Synonyms
Exact mass373.050128 (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
FormulaC11H19NO9S2View other entries in RefMet with this formula
Molecular descriptors
Molfile204414 (Download molfile/View MW Metabolite Database details)
InChI
InChIKeyPLYQBXHVYUJNQB-BZVDQRPCSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC=CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassCarbohydrates
Main ClassMonosaccharides
Sub ClassGlucosinolates
Distribution of Gluconapin in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Gluconapin
External Links
Pubchem CID9548620
HMDB IDHMDB0038427
Chemspider ID7827543
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
  logo