Indoxyl sulfate-d4potassium , CAS No.1346601-03-3

CAS: 1346601-03-3 Cat. No.: I650553 Molecular Weight: 255.33 PubChem CID: 5177095

Synonyms

Indol-3-yl sulfate, potassium salt | POTASSIUM,1H-INDOL-3-YL SULFATE | 3-Indoxylsulfuric acid, potassium salt | FD10016 | FT-0615879 | C8H6KNO4S | 1346601-03-3 | potassium 1H-indol-3-yl sulfate | Potassium indol-3-yl sulphate | Potassium indol-3-yl sulfat

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Potassium 1H-indol-3-yl sulfate-d 4 (potassium) is the deuterium labeled Potassium 1H-indol-3-yl sulfate. Potassium 1H-indol-3-yl sulfate is an endogenous metabolite .

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

Synonyms

Indol-3-yl sulfate, potassium salt | POTASSIUM, 1H-INDOL-3-YL SULFATE | 3-Indoxylsulfuric acid, potassium salt | FD10016 | FT-0615879 | C8H6KNO4S | 1346601-03-3 | potassium 1H-indol-3-yl sulfate | Potassium indol-3-yl sulphate | Potassium indol-3-yl sulfat

Biochemical and Physiological Mechanisms

Potassium 1H-indol-3-yl sulfate-d 4 (potassium) is the deuterium labeled Potassium 1H-indol-3-yl sulfate. Potassium 1H-indol-3-yl sulfate is an endogenous metabolite .

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)[O-].[K+]
• IUPAC Name: potassium;1H-indol-3-yl sulfate
• InChIKey: MDAWATNFDJIBBD-UHFFFAOYSA-M
• INCHI: 1S/C8H7NO4S.K/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;/h1-5,9H,(H,10,11,12);/q;+1/p-1
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)[O-].[K+]
• PubChem CID: 5177095
• Molecular Weight: 255.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives
      • Subclass Arylsulfates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Arylsulfates
• Intermediate Tree Nodes: Not available
• Direct Parent: Arylsulfates
• Alternative Parents: Indoles Sulfuric acid monoesters Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic potassium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Arylsulfate - Indole - Indole or derivatives - Substituted pyrrole - Sulfuric acid monoester - Sulfate-ester - Sulfuric acid ester - Benzenoid - Pyrrole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Organic alkali metal salt - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic potassium salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group.
• External Descriptors: Not available

Data sources

1. 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. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Plasmodium falciparum (966862 Activities)

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dnaB Replicative DNA helicase (15 Activities)

Discover Target: dnaB

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Luciferin 4-monooxygenase (66902 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

recA Protein RecA (2211 Activities)

Discover Target: recA

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 251.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 250.965 Da
• Monoisotopic Mass: 250.965 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 302.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Yang Facui, Tao Fei, Li Chen, Gao Lingxiang, Yang Peng.  (2018)  Self-assembled membrane composed of amyloid-like proteins for efficient size-selective molecular separation and dialysis.  Nature Communications,  9  (1): (1-11).  [PMID:30575744] [10.1038/s41467-018-07888-2]