Metabolomics Structure Database

 
MW REGNO: 37106
Common Name:Hypoxanthine
Systematic Name:7H-purin-6-ol
RefMet Name:Hypoxanthine
Synonyms: [PubChem Synonyms]
Exact Mass:
136.0385 (neutral)    Calculate m/z:
Formula:C5H4N4O
InChIKey:FDGQSTZJBFJUBT-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Imidazopyrimidines [C0001797]
ClassyFire subclass:Purines and purine derivatives [C0000245]
ClassyFire direct parent:Hypoxanthines [C0000246]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:O=C1NC=Nc2[n]c[nH]c21
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:135398638
CHEBI ID:17368
HMDB ID:HMDB0000157
KEGG ID:C00262
Chemspider ID:768
METLIN ID:83
BMRB ID:bmse000094
MetaCyc ID:HYPOXANTHINE
NP-MRD ID(NMR):NP0000434
EPA CompTox DB:DTXCID6025983

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 2  
Aromatic Rings: 2  
Rotatable Bonds: 0  
van der Waals Molecular volume: 90.77 Å3 molecule-1  
Toplogical Polar Sufrace Area: 74.43 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 0.23  
Molar Refractivity: 34.48  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

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

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