Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48582
Common Name:	S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
Systematic Name:	[(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone
RefMet Name:	S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
Synonyms:	[PubChem Synonyms]
Exact Mass:	222.0351 (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:	C11H10O3S
InChIKey:	IHJDHYVSIRCWIT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Furans [C0000076]
ClassyFire subclass:	Furoic acid and derivatives [C0004758]
ClassyFire direct parent:	Furoic acid and derivatives [C0004758]
SMILES:	Cc1cc(c(C)o1)SC(=O)c1ccco1
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	62106
HMDB ID:	HMDB0039585
Chemspider ID:	55942

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