Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2028
Common Name:	Mesaconic acid
Systematic Name:	2-methyl-2E-butenedioic acid
RefMet Name:	Mesaconic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	130.0266 (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:	C5H6O4
InChIKey:	HNEGQIOMVPPMNR-NSCUHMNNSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Dicarboxylic acids [FA0117]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C/C(=CC(=O)O)/C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	638129
LIPID MAPS ID:	LMFA01170116
CHEBI ID:	16600
HMDB ID:	HMDB0000749
KEGG ID:	C01732
Chemspider ID:	10289044
METLIN ID:	4130
BMRB ID:	bmse000746
NP-MRD ID(NMR):	NP0000567
Plant Metabolite Hub(Pmhub):	MS000000307

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