Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37602
Common Name:	N-Acetyl-b-glucosaminylamine
Systematic Name:	N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
RefMet Name:	N-Acetyl-beta-glucosaminylamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	220.1059 (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:	C8H16N2O5
InChIKey:	MCGXOCXFFNKASF-FMDGEEDCSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Hexoses [C0001498]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1N)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	439454
CHEBI ID:	15947
HMDB ID:	HMDB0001104
KEGG ID:	C01239
Chemspider ID:	388560
METLIN ID:	6006
MetaCyc ID:	N-ACETYL-BETA-GLUCOSAMINYLAMINE
Plant Metabolite Hub(Pmhub):	MS000013589

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