Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:46:39 UTC
Update Date2022-09-01 02:00:26 UTC
Metabolite IDMMDBc0047866
Metabolite Identification
Common Namecis-homoaconitate
Description
Structure
Synonyms
ValueSource
But-1-ene-1,2,4-tricarboxylate trianionChEBI
cis-Homoaconitate trianionChEBI
cis-Homoaconitate(3-)ChEBI
But-1-ene-1,2,4-tricarboxylic acid trianionGenerator
cis-Homoaconitic acid trianionGenerator
cis-Homoaconitic acid(3-)Generator
cis-Homoaconitic acidGenerator
cis-HomoaconitateChEBI
But-1-ene-1,2,4-tricarboxylic acidGenerator
Molecular FormulaC7H5O6
Average Mass185.113
Monoisotopic Mass185.010258621
IUPAC Name(1Z)-but-1-ene-1,2,4-tricarboxylate
Traditional Namecis-homoaconitate
CAS Registry NumberNot Available
SMILES
[H]\C(C([O-])=O)=C(/CCC([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3-
InChI KeyBJYPZFUWWJSAKC-ARJAWSKDSA-K