Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43078
Common Name:	Mefenamic acid
Systematic Name:	2-[(2,3-dimethylphenyl)amino]benzoic acid
RefMet Name:	Mefenamic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	241.1103 (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:	C15H15NO2
InChIKey:	HYYBABOKPJLUIN-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Aminobenzoic acids [C0002948]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1cccc(c1C)Nc1ccccc1C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	4044
CHEBI ID:	6717
HMDB ID:	HMDB0014922
KEGG ID:	C02168
Chemspider ID:	3904
EPA CompTox DB:	DTXCID103243
Plant Metabolite Hub(Pmhub):	MS000000738

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	231.64 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.33 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	3.75
Molar Refractivity:	72.60
Fraction sp3 Carbons:	0.13
sp3 Carbons:	2

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