Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43274
Common Name:	Probenecid
Systematic Name:	4-(dipropylsulfamoyl)benzoic acid
RefMet Name:	Probenecid
Synonyms:	[PubChem Synonyms]
Exact Mass:	285.1035 (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:	C13H19NO4S
InChIKey:	DBABZHXKTCFAPX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonamides [C0000031]
ClassyFire direct parent:	Benzenesulfonamides [C0000031]
MoNA MS spectra:	View MS spectra
SMILES:	CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4911
CHEBI ID:	177474
HMDB ID:	HMDB0015166
KEGG ID:	C07372
Chemspider ID:	4742
EPA CompTox DB:	DTXCID901188
Plant Metabolite Hub(Pmhub):	MS000001989

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