Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199698
Common Name:	Carboxyibuprofen
Systematic Name:	3-[4-(1-carboxyethyl)phenyl]-2-methyl-propanoic acid
RefMet Name:	Carboxyibuprofen
Synonyms:	Ibuprofen carboxylic acid [PubChem Synonyms]
Exact Mass:	236.1049 (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:	C13H16O4
InChIKey:	DIVLBIVDYADZPL-UHFFFAOYSA-N
MoNA MS spectra:	View MS spectra
SMILES:	CC(Cc1ccc(cc1)C(C)C(=O)O)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10444113
CHEBI ID:	133199
HMDB ID:	HMDB0060564
Chemspider ID:	8619532
Plant Metabolite Hub(Pmhub):	MS000007167

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