Metabolomics Structure Database

 
MW REGNO: 45081
Common Name:Thiamine mononitrate
Systematic Name:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium nitrate
Synonyms: [PubChem Synonyms]
Exact Mass:
327.1001 (neutral)    Calculate m/z:
Formula:C12H17N5O4S
InChIKey:UIERGBJEBXXIGO-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Diazines [C0001346]
ClassyFire subclass:Pyrimidines and pyrimidine derivatives [C0000075]
ClassyFire direct parent:Thiamines [C0001285]
SMILES:Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N.N(=O)(=O)[O-]
Studies:-

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External database links:

PubChem CID:10762
HMDB ID:HMDB0031755
Chemspider ID:10308

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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