2-Palmitoyl-sn-glycero-3-phosphocholine - ≥95% , CAS No.66757-27-5

CAS: 66757-27-5 Cat. No.: P970963 PubChem CID: 15061532

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• InChIKey: NEGQHKSYEYVFTD-HSZRJFAPSA-N
• INCHI: 1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
• Alternate CAS: 66757-27-5
• PubChem CID: 15061532

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerophospholipids
      • Subclass Glycerophosphocholines
        • Level5 Lysophosphatidylcholines
          • Level6 2-acyl-sn-glycero-3-phosphocholines

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerophospholipids
• Subclass: Glycerophosphocholines
• Intermediate Tree Nodes: Lysophosphatidylcholines
• Direct Parent: 2-acyl-sn-glycero-3-phosphocholines
• Alternative Parents: Phosphocholines Fatty acid esters Dialkyl phosphates Tetraalkylammonium salts Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 2-acyl-sn-glycero-3-phosphocholine - Phosphocholine - Fatty acid ester - Dialkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Fatty acyl - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Primary alcohol - Carbonyl group - Organic salt - Amine - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-2 position, and linked at position 3 to a phosphocholine.
• External Descriptors: Monoacylglycerophosphocholines

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

• Molecular Weight: 495.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 24
• Exact Mass: 495.332 Da
• Monoisotopic Mass: 495.332 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 517.000
• 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