Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (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:	C11H16OS
InChIKey:	BDNFJEMAAFFMFH-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbonyl compounds
ClassyFire direct parent:	Aryl alkyl ketones
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