Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78581
Common Name:	Glucarate 1,4-lactone
Systematic Name:	(2S)-2-[(3R,4R)-3,4-dihydroxy-5-oxo-tetrahydrofuran-2-yl]-2-hydroxy-acetic acid
RefMet Name:	Glucarate 1,4-lactone
Synonyms:	[PubChem Synonyms]
Exact Mass:	192.0270 (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:	C6H8O7
InChIKey:	XECPAIJNBXCOBO-DMTYDLFISA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire subclass:	Lactones
ClassyFire direct parent:	Gamma butyrolactones
SMILES:	[C@H]1([C@H](C(=O)OC1[C@@H](C(=O)O)O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	16219942
CHEBI ID:	166553
Chemspider ID:	17347255

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