Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67869
Common Name:	Fagomine
Systematic Name:	(2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol
RefMet Name:	Fagomine
Synonyms:	(2r,3r,4r)-2-(hydroxymethyl)piperidine-3,4-diol; 1,2,5-Trideoxy-1,5-imino-D-arabino-hexitol; D-Fagomine; SureCN142574 [PubChem Synonyms]
Exact Mass:	147.0895 (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:	C6H13NO3
InChIKey:	YZNNBIPIQWYLDM-HSUXUTPPSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Piperidines
ClassyFire subclass:	Piperidines
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C1CN[C@H](CO)[C@H]([C@@H]1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	72259
CHEBI ID:	4969
HMDB ID:	HMDB0033453
KEGG ID:	C10144
EPA CompTox DB:	DTXCID60220828
Plant Metabolite Hub(Pmhub):	MS000021419
PhytoHub ID:	PHUB000840

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.