1,2-Dihexanoyl-sn-glycero-3-phosphocholine - ≥99%, 20 mg/mL in chloroform , CAS No.34506-67-7

CAS: 34506-67-7 Cat. No.: D478426 Molecular Weight: 453.51 EC Number: 630-947-0

GRADE & PURITY ≥99%, 20 mg/mL in chloroform

Synonyms

1,2-Dihexanoyl-sn-3-glycerophosphocholine | Benzo(a)heptalen-10(5H)-one, 7-acetamido-6,7-dihydro-9-hydroxy-1,2,3-trimethoxy- | LMGP01011229 | 1,2-Dihexanoyl-sn-glycero-3-PC | CHEBI:138194 | SCHEMBL417649 | Choline, hydroxide, dihydrogen phosphate, inner s

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1, 2-Dihexanoyl-sn-3-glycerophosphocholine | Benzo(a)heptalen-10(5H)-one, 7-acetamido-6, 7-dihydro-9-hydroxy-1, 2, 3-trimethoxy- | LMGP01011229 | 1, 2-Dihexanoyl-sn-glycero-3-PC | CHEBI:138194 | SCHEMBL417649 | Choline, hydroxide, dihydrogen phosphate, inner s

Specifications & Purity

≥99%, 20 mg/mL in chloroform

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.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
• IUPAC Name: [(2R)-2,3-di(hexanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
• InChIKey: DVZARZBAWHITHR-GOSISDBHSA-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/t18-/m1/s1
• Isomeric SMILES: CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
• Molecular Weight: 453.51
• Reaxy-Rn: 1917485
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1917485&ln=

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 salts 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 - Quaternary ammonium salt - Tetraalkylammonium 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 salt - 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: Diacylglycerophosphocholines

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: 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: 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

References

1. Junyi Zhao, Li Zhao, Weiqing Xu, Zhongyuan Lu, Shuping Xu.  (2024)  Fabrication of High-Negatively Charged Bicelle-Mediated Supported Lipid Bilayer.  LANGMUIR,      [PMID:38572682] [10.1021/acs.langmuir.4c00068]