Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52019
Common Name:	4-sulfobenzoic acid
Systematic Name:	4-sulfobenzoic acid
RefMet Name:	4-Sulfobenzoic acid
Synonyms:	4-sulphobenzoic acid; HO3S-C6H4-COOH; p-sulfobenzoic acid; para-sulfobenzoic acid [PubChem Synonyms]
Exact Mass:	201.9936 (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:	C7H6O5S
InChIKey:	HWAQOZGATRIYQG-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonic acids and derivatives [C0000032]
ClassyFire direct parent:	4-sulfobenzoic acids [C0002762]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1C(=O)O)S(=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:	69469
CHEBI ID:	30789
Plant Metabolite Hub(Pmhub):	MS000009653

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