Metabolomics Structure Database

 
MW REGNO: 37058
Common Name:Deoxyinosine
Systematic Name:9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-ol
RefMet Name:Deoxyinosine
Synonyms: [PubChem Synonyms]
Exact Mass:
252.0859 (neutral)    Calculate m/z:
Formula:C10H12N4O4
InChIKey:VGONTNSXDCQUGY-RRKCRQDMSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleosides [C0000479]
ClassyFire subclass:Purine 2'-deoxyribonucleosides [C0002177]
ClassyFire direct parent:Purine 2'-deoxyribonucleosides [C0002177]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C1[C@@H]([C@@H](CO)O[C@H]1n1cnc2c1nc[nH]c2=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:135398593
CHEBI ID:28997
HMDB ID:HMDB0000071
KEGG ID:C05512
Chemspider ID:58569
METLIN ID:3383
BMRB ID:bmse000942
MetaCyc ID:DEOXYINOSINE
NP-MRD ID(NMR):NP0000903
Plant Metabolite Hub(Pmhub):MS000000831

Calculated physicochemical properties (?):

Heavy Atoms: 18  
Rings: 3  
Aromatic Rings: 2  
Rotatable Bonds: 2  
van der Waals Molecular volume: 191.28 Å3 molecule-1  
Toplogical Polar Sufrace Area: 115.33 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 7  
logP: 0.36  
Molar Refractivity: 61.32  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 5  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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

  logo