RefMet Compound Details

MW structure87197 (View MW Metabolite Database details)
RefMet name1,3-Glyceryldinitrate
Systematic name(2-hydroxy-3-nitrooxypropyl) nitrate
SMILESC(C(CO[N+](=O)[O-])O)O[N+](=O)[O-]   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass182.017503 (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
FormulaC3H6N2O7View other entries in RefMet with this formula
InChIInChI=1S/C3H6N2O7/c6-3(1-11-4(7)8)2-12-5(9)10/h3,6H,1-2H2
InChIKeyASIGVDLTBLZXNC-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic oxygen compounds
Main ClassOrganic nitrates
Sub ClassAlkyl nitrates
Pubchem CID12200
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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