CHEBI:16754 - 4-carboxymethyl-3-methylbut-2-en-1,4-olide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-carboxymethyl-3-methylbut-2-en-1,4-olide
ChEBI ID CHEBI:16754
Definition A 5-oxo-2-furylacetic acid having a 3-methyl substituent.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:11970, CHEBI:1798, CHEBI:20328
Supplier Information
Download Molfile XML SDF
Formula C7H8O4
Net Charge 0
Average Mass 156.13602
Monoisotopic Mass 156.04226
InChI InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)
InChIKey GXEVIPDDAUJTCF-UHFFFAOYSA-N
SMILES CC1=CC(=O)OC1CC(O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 4-carboxymethyl-3-methylbut-2-en-1,4-olide (CHEBI:16754) is a 5-oxo-2-furylacetic acid (CHEBI:23730)
4-carboxymethyl-3-methylbut-2-en-1,4-olide (CHEBI:16754) is conjugate acid of 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1−) (CHEBI:57883)
Incoming 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1−) (CHEBI:57883) is conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide (CHEBI:16754)
IUPAC Name
(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid
Synonyms Sources
3-methylmuconolactone ChEBI
3-Methylmuconolactone KEGG COMPOUND
4-Carboxymethyl-3-methylbut-2-en-1,4-olide KEGG COMPOUND
4-Carboxymethyl-3-methylbut-2-en-1,4-olide KEGG COMPOUND
5-carboxymethyl-4-methylfuran-2(5H)-one ChEBI
Manual Xref Database
C04558 KEGG COMPOUND
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Last Modified
28 July 2014