RefMet Compound Details

RefMet IDRM0156985
MW structure38829 (View MW Metabolite Database details)
RefMet namePropylene glycol
Systematic namepropane-1,2-diol
SMILESC[C@@H](CO)O   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
InChIInChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
InChIKeyDNIAPMSPPWPWGF-VKHMYHEASA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic oxygen compounds
Main ClassAlcohols and polyols
Sub Class1,2-diols
Pubchem CID439846
ChEBI ID29002
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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