Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37364
Common Name:	Indoxyl sulfate
Systematic Name:	1H-indol-3-yloxidanesulfonic acid
RefMet Name:	Indoxyl sulfate
Synonyms:	[PubChem Synonyms]
Exact Mass:	213.0096 (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:	C8H7NO4S
InChIKey:	BXFFHSIDQOFMLE-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Organic sulfuric acids and derivatives [C0000403]
ClassyFire subclass:	Arylsulfates [C0004258]
ClassyFire direct parent:	Arylsulfates [C0004258]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)c(c[nH]2)OS(=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:	10258
CHEBI ID:	43355
HMDB ID:	HMDB0000682
Chemspider ID:	9840
METLIN ID:	524
NP-MRD ID(NMR):	NP0000192
Plant Metabolite Hub(Pmhub):	MS000000929

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