Metabolomics Structure Database

 
MW REGNO: 37298
Common Name:Adenosine triphosphate
Systematic Name:Adenosine 5' triphosphate
RefMet Name:ATP
Synonyms:ATP [PubChem Synonyms]
Exact Mass:
506.9958 (neutral)    Calculate m/z:
Formula:C10H16N5O13P3
InChIKey:ZKHQWZAMYRWXGA-KQYNXXCUSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Purine nucleotides [C0001506]
ClassyFire subclass:Purine ribonucleotides [C0001544]
ClassyFire direct parent:Purine ribonucleoside triphosphates [C0001619]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:Nc1[n]c[n]c2c1[n]c[n]2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |&1:10,12,27,29|
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5957
CHEBI ID:15422
HMDB ID:HMDB0000538
KEGG ID:C00002
Chemspider ID:5742
METLIN ID:5523
BMRB ID:bmse000993
MetaCyc ID:ATP
NP-MRD ID(NMR):NP0000534
EPA CompTox DB:DTXCID00200700

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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