Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38325
Common Name:	D-Tagatose
Systematic Name:	(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
RefMet Name:	D-Tagatose
Synonyms:	[PubChem Synonyms]
Exact Mass:	180.0634 (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:	C6H12O6
InChIKey:	BJHIKXHVCXFQLS-PQLUHFTBSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Monosaccharides [C0001540]
MoNA MS spectra:	View MS spectra
SMILES:	C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92092
CHEBI ID:	47693
HMDB ID:	HMDB0003418
KEGG ID:	C00795
Chemspider ID:	83142
MetaCyc ID:	TAGATOSE
EPA CompTox DB:	DTXCID30209261

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