Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	199705
Common Name:	2-Naphthyl sulfate
Systematic Name:	2-naphthyl hydrogen sulfate
RefMet Name:	2-Naphthyl sulfate
Synonyms:	2-Naphthol sulfate [PubChem Synonyms]
Exact Mass:	224.0143 (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:	C10H8O4S
InChIKey:	HXEZIDSFDHEIIQ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Naphthalenes
ClassyFire direct parent:	Naphthalenes
SMILES:	c1ccc2cc(ccc2c1)OS(=O)(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	74428
CHEBI ID:	167215
HMDB ID:	HMDB0242152
Chemspider ID:	67020

Calculated physicochemical properties:

No data available

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