Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61260
Common Name:	3-deoxyglucosone
Systematic Name:	3-deoxy-D-erythro-hexos-2-ulose
RefMet Name:	3-Deoxyglucosone
Synonyms:	3-Deoxy-D-glucosone; 3-deoxy-2-ketoglucose; 3-deoxy-D-erythro-hexosulose; 3-deoxy-D-erythro-hexulose; 3-deoxy-D-fructose; 3-deoxy-erythro-hexos-2-ulose [PubChem Synonyms]
Exact Mass:	162.0528 (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:	C6H10O5
InChIKey:	ZGCHLOWZNKRZSN-NTSWFWBYSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C(C(=O)C=O)[C@@H]([C@@H](CO)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