EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:32805 - cis-aconitic acid

ChEBI IDCHEBI:32805
ChEBI Namecis-aconitic acid
Stars
ASCII Namecis-aconitic acid
DefinitionThe cis-isomer of aconitic acid.
Secondary ChEBI IDsCHEBI:10482, CHEBI:23308
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-IWQZZHSRSA-N

Roles Classification

ChEBI Ontology
IUPAC Name 
(1Z)-prop-1-ene-1,2,3-tricarboxylic acid
Synonyms  Source
cis-Aconitic acidKEGG COMPOUND
cis-1-propene-1,2,3-tricarboxylic acidChemIDplus
(Z)-1-propene-1,2,3-tricarboxylic acidChemIDplus
Manual XrefsDatabases
C00417KEGG COMPOUND
HMDB0000072HMDB
C00001177KNApSAcK
CIS-ACONITATEMetaCyc
Registry NumbersSources
Reaxys:1725829Reaxys
CAS:585-84-2KEGG COMPOUND
CAS:585-84-2ChemIDplus