Metabolomics Structure Database

 
MW REGNO: 37038
Common Name:Adenine
Systematic Name:7H-purin-6-amine
RefMet Name:Adenine
Synonyms: [PubChem Synonyms]
Exact Mass:
135.0545 (neutral)    Calculate m/z:
Formula:C5H5N5
InChIKey:GFFGJBXGBJISGV-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Imidazopyrimidines [C0001797]
ClassyFire subclass:Purines and purine derivatives [C0000245]
ClassyFire direct parent:6-aminopurines [C0002987]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:Nc1[n]c[n]c2[nH]c[n]c21
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:190
CHEBI ID:16708
HMDB ID:HMDB0000034
KEGG ID:C00147
Chemspider ID:185
METLIN ID:85
BMRB ID:bmse000995
MetaCyc ID:ADENINE
NP-MRD ID(NMR):NP0000304
EPA CompTox DB:DTXCID502557

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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