Metabolomics Structure Database

 
Created with Raphaël 2.1.0N+N+SNOOOOOO
MW REGNO: 208998
Common Name:Nitralin
Synonyms: [PubChem Synonyms]
Exact Mass:
345.0995 (neutral)    Calculate m/z:
Formula:C13H19N3O6S
InChIKey:UMKANAFDOQQUKE-UHFFFAOYSA-N
SMILES:CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:20848
EPA CompTox DB:DTXCID7022203

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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