Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68619
Common Name:	N-Acetylgalactosaminate
Systematic Name:	(2S,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-carboxylic acid
RefMet Name:	N-Acetylgalactosaminate
Synonyms:	AC1L98H3; C03408 [PubChem Synonyms]
Exact Mass:	235.0692 (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:	C8H13NO7
InChIKey:	KSOXQRPSZKLEOR-HRJVDPJDSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	N-acyl-alpha-hexosamines [C0002276]
SMILES:	CC(=O)N[C@@H]1[C@H]([C@H]([C@@H](C(=O)O)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:	439999
CHEBI ID:	28655
KEGG ID:	C03408
Plant Metabolite Hub(Pmhub):	MS000017925

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