Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201177
Common Name:	Isocitric acid lactone
Systematic Name:	5-oxotetrahydrofuran-2,3-dicarboxylic acid
RefMet Name:	Isocitric acid lactone
Synonyms:	[PubChem Synonyms]
Exact Mass:	174.0164 (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:	C6H6O6
InChIKey:	UKZDIMBDWHZXOK-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Tricarboxylic acids and derivatives
ClassyFire direct parent:	Tricarboxylic acids and derivatives
SMILES:	C1C(C(C(=O)O)OC1=O)C(=O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	98259
CHEBI ID:	139374
Chemspider ID:	88729

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