Metabolomics Structure Database

 
MW REGNO: 37638
Common Name:5'-Methylthioadenosine
Systematic Name:(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methylsulfanyl)methyl]oxolane-3,4-diol
RefMet Name:5'-Methylthioadenosine
Synonyms: [PubChem Synonyms]
Exact Mass:
297.0896 (neutral)    Calculate m/z:
Formula:C11H15N5O3S
InChIKey:WUUGFSXJNOTRMR-IOSLPCCCSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:5'-deoxyribonucleosides [C0004502]
ClassyFire subclass:5'-deoxy-5'-thionucleosides [C0004503]
ClassyFire direct parent:5'-deoxy-5'-thionucleosides [C0004503]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n]1c[n]c2c(N)[n]c[n]c12
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:439176
CHEBI ID:17509
HMDB ID:HMDB0001173
KEGG ID:C00170
Chemspider ID:388321
METLIN ID:3425
MetaCyc ID:5-METHYLTHIOADENOSINE
Natural Products Atlas ID:NP008075
NP-MRD ID(NMR):NP0000972
EPA CompTox DB:DTXCID70218675

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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