Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68168
Common Name:	alpha-Emtbl
Systematic Name:	3-ethyl-3-methyl-tetrahydrothiophen-2-one
RefMet Name:	alpha-Emtbl
Synonyms:	3-ethyl-3-methylthiolan-2-one; alpha-Ethyl-alpha-methyl-thiobutyrolactone; AC1L2TRI; C13720 [PubChem Synonyms]
Exact Mass:	144.0609 (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:	C7H12OS
InChIKey:	PSYRIJIIQVMBLR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Thiolanes [C0000233]
ClassyFire subclass:	Thiolanes [C0000233]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	CCC1(C)CCSC1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	128423
CHEBI ID:	35058
KEGG ID:	C13720
Plant Metabolite Hub(Pmhub):	MS000023324

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