Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56760
Common Name:	UDP-4-deoxy-4-formamido-beta-L-arabinopyranose
Systematic Name:	uridine 5'-[3-(4-deoxy-4-formamido-beta-L-arabinopyranosyl) dihydrogen diphosphate]
RefMet Name:	UDP-4-deoxy-4-formamido-beta-L-arabinose
Synonyms:	UDP-beta-L-Ara4FN; Uridine 5'-diphospho-beta-(4-deoxy-4-formamido-L-arabinose) [PubChem Synonyms]
Exact Mass:	563.0554 (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:	C15H23N3O16P2
InChIKey:	QGYFHZBDXXNYAX-RTXATJJPSA-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]
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)NC=O)O)O)O2)O)O)c(=O)[nH]c1=O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	17756768
CHEBI ID:	47027

Calculated physicochemical properties (?):

Heavy Atoms:	36
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	9
van der Waals Molecular volume:	422.82 Å3 molecule-1
Toplogical Polar Sufrace Area:	289.77 Å2 molecule-1
Hydrogen Bond Donors:	8
Hydrogen Bond Acceptors:	17
logP:	0.16
Molar Refractivity:	114.20
Fraction sp3 Carbons:	0.67
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