Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1989
Common Name:	3E-methylglutaconic acid
Systematic Name:	3-methyl-2E-pentenedioic acid
RefMet Name:	3E-Methylglutaconic acid
Synonyms:	(E)-3-methylglutaconic acid [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:	WKRBKYFIJPGYQC-DUXPYHPUSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Dicarboxylic acids [FA0117]
MoNA MS spectra:	View MS spectra
SMILES:	C/C(=C\C(=O)O)/CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1551553
LIPID MAPS ID:	LMFA01170068
CHEBI ID:	37245
HMDB ID:	HMDB0000522
Chemspider ID:	1267861
METLIN ID:	5507
MetaCyc ID:	CPD-16576
Plant Metabolite Hub(Pmhub):	MS000075531

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