Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	61089
Common Name:	(R)-etodolac
Systematic Name:	[(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
RefMet Name:	Etodolac
Synonyms:	(-)-[1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid; (-)-etodolac; (R)-(-)-etodolac [PubChem Synonyms]
Exact Mass:	287.1521 (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:	C17H21NO3
InChIKey:	NNYBQONXHNTVIJ-QGZVFWFLSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolyl carboxylic acids and derivatives [C0001290]
ClassyFire direct parent:	Indolyl carboxylic acids and derivatives [C0001290]
MoNA MS spectra:	View MS spectra
SMILES:	CCc1cccc2c3CCO[C@](CC)(CC(=O)O)c3[nH]c12
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	667528
CHEBI ID:	60370
HMDB ID:	HMDB0014887
Plant Metabolite Hub(Pmhub):	MS000001166

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