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

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

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ChEBI ID	CHEBI:168339
ChEBI Name	3,4-dimethyl-5-carboxyethylene-2-furanpentanoic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C14H18O5
Net Charge	0
Average Mass	266.293
Monoisotopic Mass	266.11542
SMILES	Cc1c(/C=C/C(=O)O)oc(CCCCC(=O)O)c1C
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

Species of Metabolite	Component	Source	Comments
Malus domestica (ncbitaxon:3750)	exocarp (BTO:0000733)	MetaboLights (MTBLS2384)	Strain: Malus x domestica Borkh. cv. Ruixue

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	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

Manual Xrefs	Databases
LMFA01150064	LIPID MAPS