RefMet Compound Details

MW structure49847 (View MW Metabolite Database details)
RefMet namePropane-1,3-diol
Systematic namepropane-1,3-diol
SMILESC(CO)CO   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass76.052430 (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
FormulaC3H8O2View other entries in RefMet with this formula
InChIKeyYPFDHNVEDLHUCE-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic oxygen compounds
Main ClassPrimary alcohols
Sub ClassPrimary alcohols
Pubchem CID10442
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)