Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50191
Common Name:	3-deoxy-D-glycero-hexo-2,5-diulosonic acid
Systematic Name:	(4S)-4,6-dihydroxy-2,5-dioxohexanoic acid;3-deoxy-D-glycero-hexo-2,5-diulosonic acid
RefMet Name:	3-deoxy-D-glycero-hexo-2,5-diulosonic acid
Synonyms:	3-deoxy-D-glycero-2,5-hexodiulosonic acid [PubChem Synonyms]
Exact Mass:	176.0321 (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:	C6H8O6
InChIKey:	IBGYNIRCYXIAON-VKHMYHEASA-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(=O)CO)O)C(=O)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	440303
LIPID MAPS ID:	LMFA01050490
CHEBI ID:	15623
KEGG ID:	C04349
Plant Metabolite Hub(Pmhub):	MS000018307

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