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

CAS: 116457-99-9 Cat. No.: T346199 分子式: C₄₀H₈₃N₂O₅PS 分子量: 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

概要

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

同義語

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

仕様と純度

≥95%，10mg/ml in ethanol

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

名前と識別子

パブケム・シド

528767498

カノニカル・スマイル

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

異性体SMILES

CCCCCCCCCCCCCCCCSC[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC

PubChem CID

10259407

分子量

735.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: DMSO, 100% ethanol or methanol.
• 融点（°C）: 115-120
• 分子量: 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