Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42844
Common Name:	Tolmetin
Systematic Name:	2-{1-methyl-5-[(4-methylphenyl)carbonyl]-1H-pyrrol-2-yl}acetic acid
RefMet Name:	Tolmetin
Synonyms:	[PubChem Synonyms]
Exact Mass:	257.1052 (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:	C15H15NO3
InChIKey:	UPSPUYADGBWSHF-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbonyl compounds [C0001831]
ClassyFire direct parent:	Aryl-phenylketones [C0004297]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1ccc(cc1)C(=O)c1ccc(CC(=O)O)n1C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5509
CHEBI ID:	218617
HMDB ID:	HMDB0014643
KEGG ID:	C07149
Chemspider ID:	5308
EPA CompTox DB:	DTXCID0023951
Plant Metabolite Hub(Pmhub):	MS000000583

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