Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51028
Common Name:	Methyl sulfate
Systematic Name:	methyl hydrogen sulfate
RefMet Name:	Methyl sulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	111.9830 (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:	CH4O4S
InChIKey:	JZMJDSHXVKJFKW-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives
ClassyFire class:	Organic sulfuric acids and derivatives
ClassyFire subclass:	Sulfuric acid esters
ClassyFire direct parent:	Sulfuric acid monoesters
Massbank MS spectra:	View MS spectra
SMILES:	COS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6412
CHEBI ID:	17760
HMDB ID:	HMDB0254614
KEGG ID:	C02704
EPA CompTox DB:	DTXCID7027960
Plant Metabolite Hub(Pmhub):	MS000009622

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.