Metabolomics Structure Database

 
Created with Raphaƫl 2.1.0SO
MW REGNO: 48933
Common Name:1-(2-Thienyl)-1-heptanone
Systematic Name:1-(thiophen-2-yl)heptan-1-one
RefMet Name:1-(2-Thienyl)-1-heptanone
Synonyms: [PubChem Synonyms]
Exact Mass:
196.0922 (neutral)    Calculate m/z:
Formula:C11H16OS
InChIKey:BDNFJEMAAFFMFH-UHFFFAOYSA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbonyl compounds [C0001831]
ClassyFire direct parent:Aryl alkyl ketones [C0003671]
Massbank MS spectra:View MS spectra
SMILES:CCCCCCC(=O)c1cccs1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:141581
CHEBI ID:166499
HMDB ID:HMDB0040241
Chemspider ID:124910

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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