Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50740
Common Name:	2-dehydro-3-deoxy-D-gluconic acid
Systematic Name:	3-deoxy-D-erythro-hex-2-ulosonic acid
RefMet Name:	2-Dehydro-3-deoxy-D-gluconic acid
Synonyms:	3-Deoxy-2-oxo-D-gluconate; 3-deoxy-D-erythro-2-hexulosonic acid [PubChem Synonyms]
Exact Mass:	178.0477 (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:	C6H10O6
InChIKey:	WPAMZTWLKIDIOP-WVZVXSGGSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Hydroxy fatty acids [FA0105]
SMILES:	C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	161227
LIPID MAPS ID:	LMFA01050475
CHEBI ID:	17032
KEGG ID:	C00204
Plant Metabolite Hub(Pmhub):	MS000016821

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