Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	151994
Common Name:	Dimethyl fumarate
Systematic Name:	1,4-dimethyl (2E)-but-2-enedioate
Synonyms:	(E)-But-2-enedioic acid dimethyl ester; 1,2-bis(methoxycarbonyl)-trans-ethylene; Dimethyl fumarate; Dimethyl trans-ethylenedicarboxylate; Fumaric acid, dimethyl ester; trans-1,2-Ethylenedicarboxylic acid dimethyl ester; trans-Butenedioic acid dimethyl ester [PubChem Synonyms]
Exact Mass:	144.0423 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H8O4
InChIKey:	LDCRTTXIJACKKU-ONEGZZNKSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Fatty acid esters
Massbank MS spectra:	View MS spectra
SMILES:	COC(=O)/C=C/C(=O)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	637568
CHEBI ID:	76004
HMDB ID:	HMDB0031257
Drugbank ID:	DB08908
CHEMBL ID:	CHEMBL2107333
Plant Metabolite Hub(Pmhub):	MS000227816

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.