Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199695
Common Name:	N-acetyl-glucosaminic acid
Systematic Name:	(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-hexanoic acid
RefMet Name:	N-acetyl-glucosaminic acid
Synonyms:	N-acetyl-D-glucosaminic acid; N-Acetyl-D-glucosaminate [PubChem Synonyms]
Exact Mass:	237.0849 (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:	C8H15NO7
InChIKey:	LZKNVSNNPRQZJB-DBRKOABJSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Carboxylic acids and derivatives
ClassyFire subclass:	Amino acids, peptides, and analogues
ClassyFire direct parent:	N-acyl-alpha amino acids
SMILES:	CC(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5460401
CHEBI ID:	16948
KEGG ID:	C01133
Chemspider ID:	4573937
Plant Metabolite Hub(Pmhub):	MS000017113

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