Metabolomics Structure Database

 
MW REGNO: 29179
Common Name:UDP-GlcNAc
Systematic Name:UDP-N-acetyl-alphaD-glucosamine
Synonyms: [PubChem Synonyms]
Exact Mass:
607.0816 (neutral)    Calculate m/z:
Formula:C17H27N3O17P2
InChIKey:LFTYTUAZOPRMMI-CFRASDGPSA-N
LIPID MAPS Category:Saccharolipids [SL]
LIPID MAPS mainclass:Acylaminosugars [SL01]
LIPID MAPS subclass:Monoacylaminosugars [SL0101]
Massbank MS spectra:View MS spectra
SMILES:CC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](CO)O[C@@H]1OP(=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 PubChem CID)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:445675
LIPID MAPS ID:LMSL01010002
CHEBI ID:16264
HMDB ID:HMDB0000290
KEGG ID:C00043
Plant Metabolite Hub(Pmhub):MS000002338

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  

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

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