3,4-dimethyl-5-carboxyethylene-2-furanpentanoic acid (CHEBI:168339)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	3,4-dimethyl-5-carboxyethylene-2-furanpentanoic acid

ChEBI ID	CHEBI:168339

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C14H18O5

Net Charge

Average Mass

266.293

Monoisotopic Mass

266.11542

InChI

InChI=1S/C14H18O5/c1-9-10(2)12(7-8-14(17)18)19-11(9)5-3-4-6-13(15)16/h7-8H,3-6H2,1-2H3,(H,15,16)(H,17,18)/b8-7+

InChIKey

AXLKYJXAYKGUBW-BQYQJAHWSA-N

SMILES

O1C(CCCCC(O)=O)=C(C(=C1/C=C/C(O)=O)C)C

Metabolite of Species	Details
Malus domestica (NCBI:txid3750)	Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

ChEBI Ontology
Outgoing	3,4-dimethyl-5-carboxyethylene-2-furanpentanoic acid (CHEBI:168339) is a heterocyclic fatty acid (CHEBI:48847)

IUPAC Name

5-[5-[(E)-2-carboxyethenyl]-3,4-dimethyluran-2-yl]pentanoic acid