4-Formyl-3-(formylmethyl)-4-hexenoic acid (CHEBI:169534)

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CHEBI:169534 - 4-Formyl-3-(formylmethyl)-4-hexenoic acid

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ChEBI ID	CHEBI:169534
ChEBI Name	4-Formyl-3-(formylmethyl)-4-hexenoic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C9H12O4
Net Charge	0
Average Mass	184.191
Monoisotopic Mass	184.07356
SMILES	C/C=C(/C=O)C(CC=O)CC(=O)O
InChI	InChI=1S/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2-
InChIKey	DBMWDRVDXUPGBP-UQCOIBPSSA-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)
	4-Formyl-3-(formylmethyl)-4-hexenoic acid (CHEBI:169534) is a medium-chain fatty acid (CHEBI:59554)

IUPAC Name
(E)-4-ormyl-3-(2-oxoethyl)hex-4-enoic acid

Manual Xrefs	Databases
HMDB0039650	HMDB
LMFA01030984	LIPID MAPS
35014846	ChemSpider