RefMet Compound Details

MW structure51291 (View MW Metabolite Database details)
RefMet namePantothenol
Systematic name(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide
SMILESCC(C)(CO)[C@H](C(=O)NCCCO)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass205.131409 (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
FormulaC9H19NO4View other entries in RefMet with this formula
InChIKeySNPLKNRPJHDVJA-ZETCQYMHSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty amides
Sub ClassN-acyl amines
Pubchem CID131204
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)