3-Indoxyl sulphate

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Systematic / IUPAC Name: 1H-Indol-3-yl hydrogen sulfate

ID: Reference1303

Other Names: 3-Indoxyl sulfate;
Indoxylsulfuric acid;
3-Sulfooxy-1H-indole;
Indol-3-yl sulphate;
Indoxyl sulphate

Formula: C8H7NO4S

Class: Endogenous Metabolites

Spectral Data

3-Indoxyl sulphate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 195
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 12/4/2014 10:17:10 AM
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Identificators

InChI InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
InChI Key BXFFHSIDQOFMLE-UHFFFAOYSA-N
Canonical SMILES C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O
CAS 487945
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Other Names 3-Indoxyl sulfate;
Indoxylsulfuric acid;
3-Sulfooxy-1H-indole;
Indol-3-yl sulphate;
Indoxyl sulphate

In Other Databases

PubChem 10258
ChEBI CHEBI:43355
ChEMBL CHEMBL1233636
ChemSpider 9840
HMDb HMDB00682
ChemIDPlus 000487945; 002642377; 001336794