3,4-Dimethyl-5-pentyl-2-furanpropanoic acid (CHEBI:168605)

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CHEBI:168605 - 3,4-Dimethyl-5-pentyl-2-furanpropanoic acid

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ChEBI ID	CHEBI:168605
ChEBI Name	3,4-Dimethyl-5-pentyl-2-furanpropanoic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C14H22O3
Net Charge	0
Average Mass	238.327
Monoisotopic Mass	238.15689
SMILES	CCCCCc1oc(CCC(=O)O)c(C)c1C
InChI	InChI=1S/C14H22O3/c1-4-5-6-7-12-10(2)11(3)13(17-12)8-9-14(15)16/h4-9H2,1-3H3,(H,15,16)
InChIKey	OSCJFAHVJDDMFL-UHFFFAOYSA-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-pentyl-2-furanpropanoic acid (CHEBI:168605) is a heterocyclic fatty acid (CHEBI:48847)

IUPAC Name
3-(3,4-dimethyl-5-pentyluran-2-yl)propanoic acid

Manual Xrefs	Databases
LMFA01150023	LIPID MAPS
HMDB0112083	HMDB
10470779	ChemSpider