Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49592
Common Name:	Dexketoprofen
Systematic Name:	(2S)-2-(3-benzoylphenyl)propanoic acid
RefMet Name:	Ketoprofen
Synonyms:	[PubChem Synonyms]
Exact Mass:	254.0943 (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:	C16H14O3
InChIKey:	DKYWVDODHFEZIM-NSHDSACASA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzophenones [C0000120]
ClassyFire direct parent:	Benzophenones [C0000120]
SMILES:	C[C@@H](c1cccc(c1)C(=O)c1ccccc1)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	667550
CHEBI ID:	76128
HMDB ID:	HMDB0041873
Chemspider ID:	154933
EPA CompTox DB:	DTXCID40771

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