Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51344
Common Name:	4-aminobenzenesulfonic acid
Systematic Name:	4-aminobenzenesulfonic acid
Synonyms:	Sulfanilsaeure; aniline-p-sulfonic acid; aniline-p-sulphonic acid; p-aminophenylsulfonic acid; sulphanilic acid [PubChem Synonyms]
Exact Mass:	173.0147 (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:	C6H7NO3S
InChIKey:	HVBSAKJJOYLTQU-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonic acids and derivatives [C0000032]
ClassyFire direct parent:	Benzenesulfonic acids and derivatives [C0000032]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1N)S(=O)(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8479
CHEBI ID:	27500
HMDB ID:	HMDB0258581
BMRB ID:	bmse000726
NP-MRD ID(NMR):	NP0002877
Plant Metabolite Hub(Pmhub):	MS000000788

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