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
SMILESOC(=O)/C(/CC(O)=O)=C\C(O)=O
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
InChIInChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
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)
Human quantitationView measurements in targeted assays on human samples

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
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