Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43180
Common Name:	Repaglinide
Systematic Name:	2-ethoxy-4-({[(1S)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl]carbamoyl}methyl)benzoic acid
RefMet Name:	Repaglinide
Synonyms:	[PubChem Synonyms]
Exact Mass:	452.2675 (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:	C27H36N2O4
InChIKey:	FAEKWTJYAYMJKF-QHCPKHFHSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Piperidines [C0000195]
ClassyFire subclass:	Phenylpiperidines [C0000303]
ClassyFire direct parent:	Phenylpiperidines [C0000303]
Massbank MS spectra:	View MS spectra
SMILES:	CCOc1cc(ccc1C(=O)O)CC(=O)N[C@@H](CC(C)C)c1ccccc1N1CCCCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	65981
CHEBI ID:	8805
HMDB ID:	HMDB0015048
KEGG ID:	C07670
Chemspider ID:	59377
EPA CompTox DB:	DTXCID20209331
Plant Metabolite Hub(Pmhub):	MS000001710

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