Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49860
Common Name:	N-acetyl-D-galactosamine
Systematic Name:	N-[(3R,4R,5R,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide
RefMet Name:	N-Acetyl-D-galactosamine
Synonyms:	N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide [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-KEWYIRBNSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Acylaminosugars [C0000146]
SMILES:	CC(=O)N[C@@H]1[C@H]([C@H]([C@@H](CO)OC1O)O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	35717
CHEBI ID:	28037
HMDB ID:	HMDB0000212
KEGG ID:	C01074

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