Metabolomics Structure Database

 
MW REGNO: 42891
Common Name:Lamotrigine
Systematic Name:6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
RefMet Name:Lamotrigine
Synonyms: [PubChem Synonyms]
Exact Mass:
255.0079 (neutral)    Calculate m/z:
Formula:C9H7Cl2N5
InChIKey:PYZRQGJRPPTADH-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Halobenzenes [C0000035]
ClassyFire direct parent:Dichlorobenzenes [C0002564]
MoNA MS spectra:View MS spectra
SMILES:c1cc(c(c(c1)Cl)Cl)c1c(N)nc(N)nn1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3878
CHEBI ID:6367
HMDB ID:HMDB0014695
Chemspider ID:3741
EPA CompTox DB:DTXCID203195
Plant Metabolite Hub(Pmhub):MS000000626

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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