Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67868
Common Name:	Deoxymannojirimycin
Systematic Name:	(2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol
RefMet Name:	Deoxymannojirimycin
Synonyms:	1-Deoxymannojirimycin; (2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol; 1hxk; 1-Deoxymannojirimycin hydrochloride [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-KVTDHHQDSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Piperidines
ClassyFire subclass:	Piperidines
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1[C@H]([C@H]([C@@H]([C@@H](CO)N1)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:	72258
KEGG ID:	C10141
Natural Products Atlas ID:	NP020720
NP-MRD ID(NMR):	NP0013553
Plant Metabolite Hub(Pmhub):	MS000021416

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.