Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50369
Common Name:	UDP-alpha-D-xylose
Systematic Name:	uridine 5'-[3-(alpha-D-xylopyranosyl) dihydrogen diphosphate]
Synonyms:	UDP-xylose; Udp xylose; Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-xylopyranosyl ester; Uridine diphosphate xylose [PubChem Synonyms]
Exact Mass:	536.0445 (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:	C14H22N2O16P2
InChIKey:	DQQDLYVHOTZLOR-OCIMBMBZSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	Pyrimidine nucleotides [C0001509]
ClassyFire subclass:	Pyrimidine ribonucleotides [C0002147]
ClassyFire direct parent:	Pyrimidine ribonucleoside diphosphates [C0001621]
Massbank MS spectra:	View MS spectra
SMILES:	c1cn([C@H]2[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O2)O)O)c(=O)[nH]c1=O
Studies:	-

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Calculated physicochemical properties (?):

Heavy Atoms:	34
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	8
van der Waals Molecular volume:	397.16 Å3 molecule-1
Toplogical Polar Sufrace Area:	280.90 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	17
logP:	0.40
Molar Refractivity:	107.22
Fraction sp3 Carbons:	0.71
sp3 Carbons:	10

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