Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42712
Common Name:	Indomethacin
Systematic Name:	2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid
RefMet Name:	Indomethacin
Synonyms:	[PubChem Synonyms]
Exact Mass:	357.0768 (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:	C19H16ClNO4
InChIKey:	CGIGDMFJXJATDK-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Benzoylindoles [C0001753]
ClassyFire direct parent:	Benzoylindoles [C0001753]
MoNA MS spectra:	View MS spectra
SMILES:	Cc1c(CC(=O)O)c2cc(ccc2n1C(=O)c1ccc(cc1)Cl)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3715
CHEBI ID:	5918
HMDB ID:	HMDB0014473
KEGG ID:	C01926
Chemspider ID:	3584
MetaCyc ID:	CPD-10545
EPA CompTox DB:	DTXCID50740
Plant Metabolite Hub(Pmhub):	MS000000386

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