Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42813
Common Name:	Ketorolac
Systematic Name:	5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
RefMet Name:	Ketorolac
Synonyms:	[PubChem Synonyms]
Exact Mass:	255.0895 (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:	C15H13NO3
InChIKey:	OZWKMVRBQXNZKK-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:	c1ccc(cc1)C(=O)c1ccc2C(CCn12)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:	3826
CHEBI ID:	105080
HMDB ID:	HMDB0014608
KEGG ID:	C07062
Chemspider ID:	3694
EPA CompTox DB:	DTXCID503189
Plant Metabolite Hub(Pmhub):	MS000000624

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