Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50789
Common Name:	Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate
Systematic Name:	diethyl (2R,3R)-2-hydroxy-3-methylbutanedioate
Synonyms:	diethyl (2R,3R)-2-methyl-3-hydroxysuccinate [PubChem Synonyms]
Exact Mass:	204.0998 (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:	C9H16O5
InChIKey:	UNVUFOXAXGOVFT-RNFRBKRXSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Hydroxy acids and derivatives [C0000472]
ClassyFire subclass:	Beta hydroxy acids and derivatives [C0001713]
ClassyFire direct parent:	Beta hydroxy acids and derivatives [C0001713]
SMILES:	CCOC(=O)[C@H](C)[C@H](C(=O)OCC)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	440395
CHEBI ID:	17132
MetaCyc ID:	DIETHYL-2R3R-2-METHYL-3-HYDROXYSUCCIN

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