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CHEBI:169118 - 3-carboxy-4-methyl-5-(1-hydroxypropyl)-2-furanpropionic acid

ChEBI IDCHEBI:169118
ChEBI Name3-carboxy-4-methyl-5-(1-hydroxypropyl)-2-furanpropionic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H16O6
Net Charge0
Average Mass256.254
Monoisotopic Mass256.09469
SMILESCCC(O)c1oc(CCC(=O)O)c(C(=O)O)c1C
InChIInChI=1S/C12H16O6/c1-3-7(13)11-6(2)10(12(16)17)8(18-11)4-5-9(14)15/h7,13H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOZOJARPUDFLESM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-carboxy-4-methyl-5-(1-hydroxypropyl)-2-furanpropionic acid (CHEBI:169118) is a heterocyclic fatty acid (CHEBI:48847)
IUPAC Name 
2-(2-carboxyethyl)-5-(1-hydroxypropyl)-4-methyluran-3-carboxylic acid
Manual XrefsDatabases
67170408ChemSpider
LMFA01150060LIPID MAPS