Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54282
Common Name:	Naphthalene-1-sulfonic acid
Systematic Name:	naphthalene-1-sulfonic acid
RefMet Name:	Naphthalene-1-sulfonic acid
Synonyms:	1-naphthalenesulfonic acid; alpha-naphthalenesulfonic acid; naphthalene-1-sulphonic acid [PubChem Synonyms]
Exact Mass:	208.0194 (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:	C10H8O3S
InChIKey:	PSZYNBSKGUBXEH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Naphthalenes [C0000023]
ClassyFire subclass:	Naphthalene sulfonic acids and derivatives [C0003597]
ClassyFire direct parent:	1-naphthalene sulfonates [C0003600]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)cccc2S(=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:	6812
CHEBI ID:	30895
HMDB ID:	HMDB0243955
KEGG ID:	C16201
EPA CompTox DB:	DTXCID209777

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