RefMet Compound Details

MW structure37059 (View MW Metabolite Database details)
RefMet namecis-Aconitic acid
Systematic name(1Z)-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-IWQZZHSRSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassTCA acids
Sub ClassTCA acids
Pubchem CID643757
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving cis-Aconitic acid

Rxn IDKEGG ReactionEnzyme
R01900 Isocitrate <=> cis-Aconitate + H2Oisocitrate hydro-lyase (cis-aconitate-forming)
R02243 cis-Aconitate <=> Itaconate + CO2cis-Aconitate carboxy-lyase
R01325 Citrate <=> cis-Aconitate + H2Ocitrate hydro-lyase (cis-aconitate-forming)

Table of KEGG human pathways containing cis-Aconitic acid

Pathway IDHuman Pathway# of reactions
hsa00020 Citrate cycle (TCA cycle) 2
hsa00630 Glyoxylate and dicarboxylate metabolism 2
hsa01210 2-Oxocarboxylic acid metabolism 2
hsa01100 Metabolic pathways 1