Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44963
Common Name:	2-Methyl-4-propyl-1,3-oxathiane
Systematic Name:	2-methyl-4-propyl-1,3-oxathiane
RefMet Name:	2-Methyl-4-propyl-1,3-oxathiane
Synonyms:	[PubChem Synonyms]
Exact Mass:	160.0922 (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:	C8H16OS
InChIKey:	GKGOLPMYJJXRGD-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Oxathianes [C0001889]
ClassyFire subclass:	Oxathianes [C0001889]
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	CCCC1CCOC(C)S1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	101010
HMDB ID:	HMDB0031572
Chemspider ID:	91258
EPA CompTox DB:	DTXCID7027704
Plant Metabolite Hub(Pmhub):	MS000176466

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