Thioetheramide PC - ≥95%，10mg/ml in ethanol , CAS No.116457-99-9

CAS: 116457-99-9 Cat. No.: T346199 Molecular Weight: 735.1 PubChem CID: 10259407

GRADE & PURITY ≥95%，10mg/ml in ethanol

Synonyms

CTK8E7838 | 2-[[(2S)-2-(hexadecanoylamino)-3-hexadecylsulfanylpropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium | 2-[[(2S)-2-(hexadecanoylamino)-3-hexadecylsulfanyl-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium | SR-01000947058-1 | SR-0100094

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Thioetheramide-PC is a reversible inhibitor of secretory phospholipase A2 (sPLA2) that binds to both the catalytic site and activator site of sPLA2. The PLA2 enzyme is found Chinese cobra snake venom and it binds more firmly to the activator site of the enzyme in comparison to the catalytic site. Research indicates that Thioetheramide-PCs ability to bind to both sites may be due to the phophoslipase activation that occurs with low concentrations of the compound, which does not inhibit the enzyme.

Specifications

Synonyms

CTK8E7838 | 2-[[(2S)-2-(hexadecanoylamino)-3-hexadecylsulfanylpropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium | 2-[[(2S)-2-(hexadecanoylamino)-3-hexadecylsulfanyl-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium | SR-01000947058-1 | SR-0100094

Specifications & Purity

≥95%，10mg/ml in ethanol

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
• IUPAC Name: 2-[[(2S)-2-(hexadecanoylamino)-3-hexadecylsulfanylpropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• InChIKey: WLWWVTPUDQTUJU-KDXMTYKHSA-O
• INCHI: 1S/C40H83N2O5PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49-38-39(37-47-48(44,45)46-35-34-42(3,4)5)41-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3,(H-,41,43,44,45)/p+1/t39-/m0/s1
• Isomeric SMILES: CCCCCCCCCCCCCCCCSC[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
• PubChem CID: 10259407
• Molecular Weight: 735.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts
        • Level5 Cholines
          • Level6 Phosphocholines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Cholines
• Direct Parent: Phosphocholines
• Alternative Parents: Phosphoethanolamines Dialkyl phosphates N-acyl amines Tetraalkylammonium salts Secondary carboxylic acid amides Sulfenyl compounds Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Phosphocholine - Phosphoethanolamine - Dialkyl phosphate - Fatty amide - N-acyl-amine - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Fatty acyl - Tetraalkylammonium salt - Secondary carboxylic acid amide - Carboxamide group - Sulfenyl compound - Thioether - Carboxylic acid derivative - Dialkylthioether - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as phosphocholines. These are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative.
• External Descriptors: 1-thio-sn-glycero-3-phosphocholine

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

Chemical and Physical Properties

• Solubility: DMSO, 100% ethanol or methanol.
• Melt Point(°C): 115-120
• Molecular Weight: 736.100 g/mol
• XLogP3: 14.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 39
• Exact Mass: 735.584 Da
• Monoisotopic Mass: 735.584 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 1
• Complexity: 767.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1