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CHEBI:72711 - cis-trihomoaconitic acid

Default Structure
ChEBI IDCHEBI:72711
ChEBI Namecis-trihomoaconitic acid
Stars
ASCII Namecis-trihomoaconitic acid
DefinitionA tricarboxylic acid that consists of hex-1-ene having three carboxy groups located at positions 1, 2 and 6 (the Z-geoisomer).
Last Modified8 March 2013
SubmitterAnne Morgat
DownloadsMolfile
FormulaC9H12O6
Net Charge0
Average Mass216.189
Monoisotopic Mass216.06339
SMILESO=C(O)/C=C(/CCCCC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c10-7(11)4-2-1-3-6(9(14)15)5-8(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)/b6-5-
InChIKeyNGULBISQWGMRGK-WAYWQWQTSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
cis-trihomoaconitic acid (CHEBI:72711) is a tricarboxylic acid (CHEBI:27093)
cis-trihomoaconitic acid (CHEBI:72711) is conjugate acid of cis-trihomoaconitate(3−) (CHEBI:72712)
Incoming Relation(s)
cis-trihomoaconitate(3−) (CHEBI:72712) is conjugate base of cis-trihomoaconitic acid (CHEBI:72711)
IUPAC Name 
(1Z)-hex-1-ene-1,2,6-tricarboxylic acid
Synonyms  Source
cis-(homo)3aconitic acidSUBMITTER
(Z)-1,2,6-hex-1-enetricarboxylic acidSUBMITTER
(Z)-trihomoaconitic acidChEBI
Manual XrefsDatabases
CPD-319MetaCyc
Registry NumbersSources
Reaxys:21144464Reaxys