Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43446
Common Name:	Sevoflurane
Systematic Name:	1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane
RefMet Name:	Sevoflurane
Synonyms:	[PubChem Synonyms]
Exact Mass:	200.0072 (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:	C4H3F7O
InChIKey:	DFEYYRMXOJXZRJ-UHFFFAOYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Ethers [C0000254]
ClassyFire direct parent:	Dialkyl ethers [C0001167]
SMILES:	C(F)OC(C(F)(F)F)C(F)(F)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5206
CHEBI ID:	9130
HMDB ID:	HMDB0015366
KEGG ID:	C07520
Chemspider ID:	5017
EPA CompTox DB:	DTXCID6026614
Plant Metabolite Hub(Pmhub):	MS000019572

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