Metabolomics Structure Database

 
MW REGNO: 37191
Common Name:Xanthosine
Systematic Name:9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purine-2,6-diol
RefMet Name:Xanthosine
Synonyms: [PubChem Synonyms]
Exact Mass:
284.0757 (neutral)    Calculate m/z:
Formula:C10H12N4O6
InChIKey:UBORTCNDUKBEOP-UUOKFMHZSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleosides [C0000479]
ClassyFire subclass:Purine nucleosides [C0000479]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
Massbank MS spectra:View MS spectra
SMILES:C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=O)[nH]c3=O)O1)O)O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:64959
Plant Metabolite Hub(Pmhub):MS000001024

Calculated physicochemical properties (?):

Heavy Atoms: 20  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 2  
van der Waals Molecular volume: 208.86 Å3 molecule-1  
Toplogical Polar Sufrace Area: 155.53 Å2 molecule-1  
Hydrogen Bond Donors: 5  
Hydrogen Bond Acceptors: 8  
logP: -0.35  
Molar Refractivity: 66.09  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 5  

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

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