Metabolomics Structure Database

 
MW REGNO: 43133
Common Name:Temozolomide
Systematic Name:3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide
Synonyms: [PubChem Synonyms]
Exact Mass:
194.0552 (neutral)    Calculate m/z:
Formula:C6H6N6O2
InChIKey:BPEGJWRSRHCHSN-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Imidazotetrazines [C0002001]
ClassyFire subclass:Imidazotetrazines [C0002001]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
MoNA MS spectra:View MS spectra
SMILES:Cn1c(=O)n2cnc(C(=O)N)c2nn1
Studies:-

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External database links:

PubChem CID:5394
CHEBI ID:153686
HMDB ID:HMDB0014991
Chemspider ID:5201
EPA CompTox DB:DTXCID3023714
Plant Metabolite Hub(Pmhub):MS000008410

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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