RefMet Compound Details

MW structure38369 (View MW Metabolite Database details)
RefMet nameDethiobiotin
Systematic name6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid
SMILESC[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass214.131743 (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
FormulaC10H18N2O3View other entries in RefMet with this formula
InChIInChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
InChIKeyAUTOLBMXDDTRRT-JGVFFNPUSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassHeterocyclic FA
Pubchem CID445027
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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