Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71104
Common Name:	UDP-N-acetyl-D-galactosaminuronic acid
Systematic Name:	(2S,3R,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid
RefMet Name:	UDP-N-acetyl-D-galactosaminuronic acid
Synonyms:	C13952 [PubChem Synonyms]
Exact Mass:	621.0608 (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:	C17H25N3O18P2
InChIKey:	DZOGQXKQLXAPND-ALERELDYSA-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](C(=O)O)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 RefMet name)

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External database links:

PubChem CID:	23724529
KEGG ID:	C13952

Calculated physicochemical properties (?):

Heavy Atoms:	40
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	10
van der Waals Molecular volume:	472.36 Å3 molecule-1
Toplogical Polar Sufrace Area:	327.07 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	19
logP:	0.00
Molar Refractivity:	125.39
Fraction sp3 Carbons:	0.65
sp3 Carbons:	11

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