Metabolomics Structure Database

 
MW REGNO: 37984
Common Name:8-Hydroxyguanine
Systematic Name:2-amino-6,7,8,9-tetrahydro-1H-purine-6,8-dione
RefMet Name:8-Hydroxyguanine
Synonyms: [PubChem Synonyms]
Exact Mass:
167.0443 (neutral)    Calculate m/z:
Formula:C5H5N5O2
InChIKey:CLGFIVUFZRGQRP-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Imidazopyrimidines [C0001797]
ClassyFire subclass:Purines and purine derivatives [C0000245]
ClassyFire direct parent:Hypoxanthines [C0000246]
SMILES:c12c(nc(N)[nH]c1=O)[nH]c(=O)[nH]2
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:135420630
CHEBI ID:52617
HMDB ID:HMDB0002032
KEGG ID:C20155
Chemspider ID:58661
MetaCyc ID:CPD-12427
EPA CompTox DB:DTXCID30221120
Plant Metabolite Hub(Pmhub):MS000027678

Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 0  
van der Waals Molecular volume: 110.56 Å3 molecule-1  
Toplogical Polar Sufrace Area: 120.42 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 3  
logP: -0.15  
Molar Refractivity: 41.76  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

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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