Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37181
Common Name:	Uridine diphosphate glucose
Systematic Name:	[({[(2S,3R,4S,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
RefMet Name:	UDP-glucose
Synonyms:	[PubChem Synonyms]
Exact Mass:	566.0550 (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:	C15H24N2O17P2
InChIKey:	HSCJRCZFDFQWRP-LPTOLDDLSA-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]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cn([C@@H]2[C@H]([C@H]([C@H](COP(=O)(O)OP(=O)(O)OC3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)O2)O)O)c(=O)[nH]c1=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:	53477679
CHEBI ID:	167608
HMDB ID:	HMDB0000286
KEGG ID:	C00029
METLIN ID:	5278
NP-MRD ID(NMR):	NP0000943
EPA CompTox DB:	DTXCID80200662
Plant Metabolite Hub(Pmhub):	MS000000892

Calculated physicochemical properties (?):

Heavy Atoms:	36
Rings:	3
Aromatic Rings:	1
Rotatable Bonds:	9
van der Waals Molecular volume:	423.25 Å3 molecule-1
Toplogical Polar Sufrace Area:	301.13 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	18
logP:	0.05
Molar Refractivity:	113.74
Fraction sp3 Carbons:	0.73
sp3 Carbons:	11

Human Pathway links:

HMDB and KEGG 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