Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	156016
Common Name:	2-Hydroxy Ibuprofen
Systematic Name:	2-[4-(2-hydroxy-2-methyl-propyl)phenyl]propanoic acid
RefMet Name:	2-Hydroxyibuprofen
Synonyms:	2-Hydroxyibuprofen [PubChem Synonyms]
Exact Mass:	222.1256 (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:	C13H18O3
InChIKey:	UJHKVYPPCJBOSG-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Phenylpropanoic acids [C0002551]
ClassyFire subclass:	Phenylpropanoic acids [C0002551]
ClassyFire direct parent:	Phenylpropanoic acids
SMILES:	CC(c1ccc(cc1)CC(C)(C)O)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	10443535
CHEBI ID:	133197
HMDB ID:	HMDB0060920
Chemspider ID:	8618954

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