Metabolomics Structure Database

 
MW REGNO: 45080
Common Name:Nequinate
Systematic Name:methyl 7-(benzyloxy)-6-butyl-4-oxo-1,4-dihydroquinoline-3-carboxylate
RefMet Name:Nequinate
Synonyms: [PubChem Synonyms]
Exact Mass:
365.1627 (neutral)    Calculate m/z:
Formula:C22H23NO4
InChIKey:NNOPDLNHPOLRRE-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Quinolines and derivatives [C0001253]
ClassyFire subclass:Quinolones and derivatives [C0000056]
ClassyFire direct parent:Hydroquinolones [C0001716]
SMILES:CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(c2=O)C(=O)OC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:26383
CHEBI ID:166580
HMDB ID:HMDB0031754
Chemspider ID:24579
EPA CompTox DB:DTXCID90210292

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

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