Metabolomics Structure Database

 
MW REGNO: 50913
Common Name:Queuine
Systematic Name:2-amino-5-{[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-ylamino]methyl}-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
RefMet Name:Queuine
Synonyms:queuine [PubChem Synonyms]
Exact Mass:
277.1175 (neutral)    Calculate m/z:
Formula:C12H15N5O3
InChIKey:WYROLENTHWJFLR-ACLDMZEESA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Pyrrolopyrimidines [C0001799]
ClassyFire subclass:Pyrrolo[2,3-d]pyrimidines [C0004415]
ClassyFire direct parent:Pyrrolo[2,3-d]pyrimidines [C0004415]
SMILES:C1=C[C@@H]([C@@H]([C@H]1NCc1c[nH]c2c1c(=O)[nH]c(N)n2)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:135398670
CHEBI ID:17433
HMDB ID:HMDB0001495
KEGG ID:C01449
MetaCyc ID:QUEUINE
EPA CompTox DB:DTXCID50816279
Plant Metabolite Hub(Pmhub):MS000017248

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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