RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139502
RefMet name	Ethyl hydrogen fumarate
Systematic name	(2Z)-4-ethoxy-4-oxobut-2-enoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 6:2;O2	View other entries in RefMet with this sum composition
Exact mass	144.042260 (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	C6H8O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	48905 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-
InChIKey	XLYMOEINVGRTEX-ARJAWSKDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCOC(=O)/C=C\C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Wax diesters
Distribution of Ethyl hydrogen 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 Ethyl hydrogen fumarate
External Links
Pubchem CID	5354457
LIPID MAPS	LMFA07010876
ChEBI ID	165633
HMDB ID	HMDB0040207
Chemspider ID	4510650
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)