Dimyristoylphosphatidylcholine , CAS No.83199-49-9

CAS: 83199-49-9 Cat. No.: D668917 Molecular Weight: 678.9 PubChem CID: 5313082

Synonyms

DIMYRISTOYLPHOSPHATIDYLCHOLINE | 2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium | C36H73NO8P+ | DTXSID601106564 | BDBM50448440 | AKOS025312391 | Q27464610 | Dimyristoyl Phosphatidylcholine,1, 2-dimyristoyl-sn-glycero

Storage

Room temperature

Specifications

Synonyms

DIMYRISTOYLPHOSPHATIDYLCHOLINE | 2-[[(2R)-2, 3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium | C36H73NO8P+ | DTXSID601106564 | BDBM50448440 | AKOS025312391 | Q27464610 | Dimyristoyl Phosphatidylcholine, 1, 2-dimyristoyl-sn-glycero

Storage

Room temperature

Product Properties

• ALogP: 11.4

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
• IUPAC Name: 2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• InChIKey: CITHEXJVPOWHKC-UUWRZZSWSA-O
• INCHI: 1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1
• Isomeric SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
• PubChem CID: 5313082
• Molecular Weight: 678.9

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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 Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Diacylglycero-3-phosphocholine - Phosphocholine - Choline - Fatty acid ester - Dialkyl phosphate - Dicarboxylic acid or derivatives - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Fatty acyl - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic cation - Aliphatic acyclic compound
• Description: 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

Associated Targets(Human)

FABP3 Tchem Fatty acid-binding protein, heart (1 Activities)

Discover Target: FABP3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 678.900 g/mol
• XLogP3: 11.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 36
• Exact Mass: 678.507 Da
• Monoisotopic Mass: 678.507 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 46
• Formal Charge: 1
• Complexity: 774.000
• 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