EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:41254 - 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

ChEBI IDCHEBI:41254
ChEBI Name2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
Stars
DefinitionA furoic acid that is furan-3-carboxylic acid substituted by a methyl group at position 4, a propyl group at position 5 and a 2-carboxyethyl group at position 2. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases.
Last Modified23 October 2015
DownloadsMolfile
FormulaC12H16O5
Net Charge0
Average Mass240.255
Monoisotopic Mass240.09977
SMILESCCCc1oc(CCC(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWMCQWXZMVIETAO-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (8787801)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
uremic toxin  A toxin that accumulates in patients with chronic kidney disease.
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid (CHEBI:41254) has role human metabolite (CHEBI:77746)
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid (CHEBI:41254) has role uremic toxin (CHEBI:64584)
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid (CHEBI:41254) is a dicarboxylic acid (CHEBI:35692)
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid (CHEBI:41254) is a furoic acid (CHEBI:36055)
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid (CHEBI:41254) is conjugate acid of 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CHEBI:82986)
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid (CHEBI:41254) is conjugate acid of 3-carboxy-4-methyl-5-propyl-2-furanpropionate(2−) (CHEBI:194524)
Incoming Relation(s)
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CHEBI:82986) is conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid (CHEBI:41254)
3-carboxy-4-methyl-5-propyl-2-furanpropionate(2−) (CHEBI:194524) is conjugate base of 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid (CHEBI:41254)
IUPAC Name 
2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
Synonyms  Source
CMPFChEBI
3-Carboxy-4-methyl-5-propyl-2-furanpropionic acidHMDB
Manual XrefsDatabases
C1FPDBeChem
HMDB0061112HMDB
Registry NumbersSources
Reaxys:8151669Reaxys
CAS:86879-39-2ChemIDplus
Citations