RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0155919
RefMet name7-Methylthioheptyl-desulfoglucosinolate
Systematic name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1E)-N-hydroxy-8-methylsulfanyl-octanimidothioate
SynonymsPubChem Synonyms
Exact mass383.143633 (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
FormulaC15H29NO6S2View other entries in RefMet with this formula
Molecular descriptors
Molfile78595 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C15H29NO6S2/c1-23-8-6-4-2-3-5-7-11(16-21)24-15-14(20)13(19)12(18)10(9-17)22-15/h10,12-15,17-21H,2-9H2,1H3/b16-11+/t10-,12
-,13+,14-,15+/m1/s1
InChIKeyHRWHFIDSPSFJJQ-MFIRQCQASA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCSCCCCCCC/C(=N\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 7-Methylthioheptyl-desulfoglucosinolate in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting 7-Methylthioheptyl-desulfoglucosinolate
External Links
Pubchem CID90657713
ChEBI ID136946
KEGG IDC21650
HMDB IDHMDB0304243
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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