Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37138
Common Name:	N-Acetylgalactosamine
Systematic Name:	N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
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-CBQIKETKSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Acylaminosugars
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 PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	84265
CHEBI ID:	40356
HMDB ID:	HMDB0000212
KEGG ID:	C01074
Chemspider ID:	76020
METLIN ID:	5222
MetaCyc ID:	CPD-3604
NP-MRD ID(NMR):	NP0000178
EPA CompTox DB:	DTXCID30209988
Plant Metabolite Hub(Pmhub):	MS000001915

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.