1,2-Hexanoylphosphatidylcholine - ≥99% , CAS No.53892-41-4

CAS: 53892-41-4 Cat. No.: H1255328 Summenformel: C₂₀H₄₀NO₈P Molekulargewicht: 453.5

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
• IUPAC Name: 2,3-di(hexanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
• InChIKey: DVZARZBAWHITHR-UHFFFAOYSA-N
• INCHI: 1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3
• Molekulargewicht: 453.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Glycerophospholipids
      • Subclass Glycerophosphocholines

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Glycerophospholipids
• Subclass: Glycerophosphocholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phosphatidylcholines
• Alternative Parents: Phosphocholines Fatty acid esters Dialkyl phosphates Dicarboxylic acids and derivatives Tetraalkylammonium salts Carboxylic acid esters Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Diacylglycero-3-phosphocholine - Phosphocholine - Fatty acid ester - Dialkyl phosphate - Dicarboxylic acid or derivatives - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Fatty acyl - Quaternary ammonium salt - Tetraalkylammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Amine - Organic salt - Hydrocarbon derivative - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 453.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 20
• Exact Mass: 453.249 Da
• Monoisotopic Mass: 453.249 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 527.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1