RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199737
RefMet name	Diethyl fumarate
Systematic name	1,4-diethyl (2Z)-but-2-enedioate
Synonyms	PubChem Synonyms
Exact mass	172.073559 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C8H12O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	48268 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	IEPRKVQEAMIZSS-WAYWQWQTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCOC(=O)/C=CC(=O)OCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Short fatty esters
Distribution of Diethyl fumarate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Diethyl fumarate
External Links
Pubchem CID	5271566
ChEBI ID	87388
HMDB ID	HMDB0038601
Chemspider ID	4436353
EPA CompTox	DTXCID80464
Spectral data for Diethyl fumarate standards
MassBank(EU)	View MS spectra