Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42795
Common Name:	Trimethoprim
Systematic Name:	5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
RefMet Name:	Trimethoprim
Synonyms:	[PubChem Synonyms]
Exact Mass:	290.1379 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H18N4O3
InChIKey:	IEDVJHCEMCRBQM-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Anisoles [C0000138]
ClassyFire direct parent:	Anisoles [C0000138]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(Cc2cnc(N)nc2N)cc(c1OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5578
CHEBI ID:	45924
HMDB ID:	HMDB0014583
KEGG ID:	C01965
Chemspider ID:	5376
MetaCyc ID:	CPD0-1581
EPA CompTox DB:	DTXCID803712
Plant Metabolite Hub(Pmhub):	MS000000813

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