Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51853
Common Name:	Isoglutamic acid
Systematic Name:	3-aminopentanedioic acid
RefMet Name:	Isoglutamic acid
Synonyms:	3-Aminoglutarate; 3-Aminoglutaric acid; beta-Aminoglutaric acid; beta-Glutamic acid [PubChem Synonyms]
Exact Mass:	147.0532 (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:	C5H9NO4
InChIKey:	BBJIPMIXTXKYLZ-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty acids
LIPID MAPS subclass:	Dicarboxylic acids
Massbank MS spectra:	View MS spectra
SMILES:	NC(CC(O)=O)CC(O)=O
Studies:	Available studies (via RefMet name)

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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