EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:22210 - aconitate(3−)

ChEBI IDCHEBI:22210
ChEBI Nameaconitate(3−)
Stars
ASCII Nameaconitate(3-)
DefinitionA tricarboxylic acid trianion that is the conjugate base of aconitic acid.
Last Modified17 July 2014
DownloadsMolfile
FormulaC6H3O6
Net Charge-3
Average Mass171.084
Monoisotopic Mass170.99461
SMILESO=C([O-])C=C(CC(=O)[O-])C(=O)[O-]
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)/p-3
InChIKeyGTZCVFVGUGFEME-UHFFFAOYSA-K
ChEBI Ontology
Outgoing Relation(s)
aconitate(3−) (CHEBI:22210) is a tricarboxylic acid trianion (CHEBI:27092)
aconitate(3−) (CHEBI:22210) is conjugate base of aconitic acid (CHEBI:22211)
Incoming Relation(s)
cis-aconitate(3−) (CHEBI:16383) is a aconitate(3−) (CHEBI:22210)
trans-aconitate(3−) (CHEBI:15708) is a aconitate(3−) (CHEBI:22210)
aconitic acid (CHEBI:22211) is conjugate acid of aconitate(3−) (CHEBI:22210)
IUPAC Name 
prop-1-ene-1,2,3-tricarboxylate
Registry NumbersSources
Gmelin:364851Gmelin