Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37436
Common Name:	Beta-N-Acetylglucosamine
Systematic Name:	N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
RefMet Name:	Beta-N-Acetylglucosamine
Synonyms:	[PubChem Synonyms]
Exact Mass:	221.0899 (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:	C8H15NO6
InChIKey:	OVRNDRQMDRJTHS-FMDGEEDCSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Acylaminosugars [C0000146]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@H]1O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	24139
CHEBI ID:	28009
HMDB ID:	HMDB0000803
KEGG ID:	C03878
Chemspider ID:	22563
METLIN ID:	5767
BMRB ID:	bmse000231
MetaCyc ID:	N-ACETYL-D-GLUCOSAMINE
NP-MRD ID(NMR):	NP0001176

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