Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50580
Common Name:	UDP-N-acetyl-D-galactosamine
Systematic Name:	uridine 5'-[3-(2-acetamido-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]
RefMet Name:	UDP-N-acetylgalactosamine
Synonyms:	Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl) ester; Uridine diphosphate N-acetylgalactosamine [PubChem Synonyms]
Exact Mass:	607.0816 (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:	C17H27N3O17P2
InChIKey:	LFTYTUAZOPRMMI-LDDHHVEYSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleotides [C0001509]
ClassyFire subclass:	Pyrimidine nucleotide sugars [C0001296]
ClassyFire direct parent:	Pyrimidine nucleotide sugars [C0001296]
SMILES:	CC(=O)N[C@@H]1[C@H]([C@H]([C@@H](CO)OC1OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2ccc(=O)[nH]c2=O)O1)O)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6419712
CHEBI ID:	16650
HMDB ID:	HMDB0000304
KEGG ID:	C00203

Calculated physicochemical properties (?):

Heavy Atoms:	39
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	10
van der Waals Molecular volume:	466.21 Å3 molecule-1
Toplogical Polar Sufrace Area:	310.00 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	18
logP:	0.19
Molar Refractivity:	125.33
Fraction sp3 Carbons:	0.71
sp3 Carbons:	12

Human Pathway links:

REACTOME pathways containing this metabolite

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