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
ClassyFire class:	Furans
ClassyFire subclass:	Furoic acid and derivatives
ClassyFire direct parent:	Furoic acid and derivatives
SMILES:	Cc1cc(c(C)o1)SC(=O)c1ccco1
Studies:	Available studies (via RefMet name)

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PubChem CID:	62106
CHEBI ID:	166537
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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.