Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199712
Common Name:	3-Deoxygalactose
Systematic Name:	(2R,4R,5R)-2,4,5,6-tetrahydroxyhexanal
RefMet Name:	3-Deoxygalactose
Synonyms:	3-Deoxy-D-galactose [PubChem Synonyms]
Exact Mass:	164.0685 (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:	C6H12O5
InChIKey:	RJDIFQMDPPUATQ-JDJSBBGDSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Fatty Acyls
ClassyFire subclass:	Fatty alcohols
ClassyFire direct parent:	Fatty alcohols
SMILES:	C1[C@H]([C@@H](CO)OC([C@@H]1O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	13159194
Chemspider ID:	19986727

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