Metabolomics Structure Database

 
MW REGNO: 46174
Common Name:Quinoline
Systematic Name:quinoline
RefMet Name:Quinoline
Synonyms: [PubChem Synonyms]
Exact Mass:
129.0578 (neutral)    Calculate m/z:
Formula:C9H7N
InChIKey:SMWDFEZZVXVKRB-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Quinolines and derivatives [C0001253]
ClassyFire subclass:Quinolines and derivatives [C0001253]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
MoNA MS spectra:View MS spectra
SMILES:c1ccc2c(c1)cccn2
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:7047
CHEBI ID:17362
HMDB ID:HMDB0033731
KEGG ID:C06413
Chemspider ID:6780
MetaCyc ID:QUINOLINE
EPA CompTox DB:DTXCID401798
Plant Metabolite Hub(Pmhub):MS000009742

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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