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CHEBI:32806 - trans-aconitic acid

ChEBI IDCHEBI:32806
ChEBI Nametrans-aconitic acid
Stars
ASCII Nametrans-aconitic acid
DefinitionThe trans-isomer of aconitic acid.
Secondary ChEBI IDsCHEBI:10719, CHEBI:27070
Last Modified23 October 2015
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC6H6O6
Net Charge0
Average Mass174.108
Monoisotopic Mass174.01644
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)/b3-1+
InChIKeyGTZCVFVGUGFEME-HNQUOIGGSA-N
Species of MetaboliteComponentSourceComments
Daphnia magna (ncbitaxon:35525) - Article (Mixtures of similarly acting compounds in Daphnia magna: From gene to metabolite and beyondTine Vandenbrouck, Oliver A.H. Jones, Nathalie Dom, Julian L. Griffin, Wim De CoenEnvironment International 36 (2010) 254-268)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
fundamental metabolite  Any metabolite produced by all living cells.
ChEBI Ontology
Outgoing Relation(s)
trans-aconitic acid (CHEBI:32806) has role fundamental metabolite (CHEBI:78675)
trans-aconitic acid (CHEBI:32806) is a aconitic acid (CHEBI:22211)
trans-aconitic acid (CHEBI:32806) is conjugate acid of trans-aconitate(3−) (CHEBI:15708)
Incoming Relation(s)
trans-aconitate(3−) (CHEBI:15708) is conjugate base of trans-aconitic acid (CHEBI:32806)
IUPAC Name 
(1E)-prop-1-ene-1,2,3-tricarboxylic acid
Synonyms  Source
trans-Aconitic acidKEGG COMPOUND
(E)-1-propene-1,2,3-tricarboxylic acidChemIDplus
(1E)-1-propene-1,2,3-tricarboxylic acidChemIDplus
Manual XrefsDatabases
C02341KEGG COMPOUND
CPD-225MetaCyc
HMDB0000958HMDB
ECMDB00958ECMDB
YMDB00340YMDB
TRAPDBeChem
Registry NumbersSources
Gmelin:1606182Gmelin
Reaxys:1725830Reaxys
CAS:4023-65-8KEGG COMPOUND
CAS:4023-65-8ChemIDplus
Citations