Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42836
Common Name:	Miglitol
Systematic Name:	(2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
RefMet Name:	Miglitol
Synonyms:	[PubChem Synonyms]
Exact Mass:	207.1107 (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:	C8H17NO5
InChIKey:	IBAQFPQHRJAVAV-ULAWRXDQSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Piperidines [C0000195]
ClassyFire subclass:	Piperidines [C0000195]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	C(CO)N1C[C@@H]([C@H]([C@@H]([C@H]1CO)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:	441314
CHEBI ID:	545681
HMDB ID:	HMDB0014634
KEGG ID:	C07708
Chemspider ID:	390074
EPA CompTox DB:	DTXCID40209292
Plant Metabolite Hub(Pmhub):	MS000001784

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