RefMet Compound Details

MW structure37521 (View MW Metabolite Database details)
RefMet nametrans-Aconitic acid
Systematic name(1E)-prop-1-ene-1,2,3-tricarboxylic acid
SMILESC(=C(\CC(=O)O)/C(=O)O)\C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass174.016440 (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
FormulaC6H6O6View other entries in RefMet with this formula
InChIKeyGTZCVFVGUGFEME-HNQUOIGGSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassCarboxylic acids
Sub ClassTricarboxylic acids
Pubchem CID444212
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)