Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56552
Common Name:	(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
Systematic Name:	(2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
Synonyms:	1-DEOXYNOJIRIMYCIN; Duvoglustat [PubChem Synonyms]
Exact Mass:	163.0845 (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:	C6H13NO4
InChIKey:	LXBIFEVIBLOUGU-JGWLITMVSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Piperidines [C0000195]
ClassyFire subclass:	Piperidines [C0000195]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C1[C@@H]([C@H]([C@@H]([C@@H](CO)N1)O)O)O
Studies:	-

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PubChem CID:	29435
CHEBI ID:	44369
Natural Products Atlas ID:	NP004088

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