1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N,N-dimethyl - ≥95% , CAS No.3922-61-0

CAS: 3922-61-0 Cat. No.: D130478 Molecular Weight: 720.01

GRADE & PURITY ≥95%

Synonyms

1,2-DIHEXADECANOYL-SN-GLYCERO-3-PHOSPHO[DIMETHYLAMINOETHANOL] | 1,2-Dipalmitoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine, ~99% | 1,1'-[(1R)-1-(3-Hydroxy-7-methyl-3-oxido-2,4-dioxa-7-aza-3-phosphaoct-1-yl)-1,2-ethanediyl] dihexadecanoate | Hexadecanoi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Application

228,229

Overview

16:0 Dimethyl PE or phosphatidyl-N,N-dimethylethanolamine (PDME) has been used as a substrate for phosphatidylethanolamine (PE) N-methyl transferase.

Specifications

Synonyms

1, 2-DIHEXADECANOYL-SN-GLYCERO-3-PHOSPHO[DIMETHYLAMINOETHANOL] | 1, 2-Dipalmitoyl-sn-glycero-3-phospho-N, N-dimethylethanolamine, ~99% | 1, 1'-[(1R)-1-(3-Hydroxy-7-methyl-3-oxido-2, 4-dioxa-7-aza-3-phosphaoct-1-yl)-1, 2-ethanediyl] dihexadecanoate | Hexadecanoi

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

16:0 Dimethyl PE or phosphatidyl-N, N-dimethylethanolamine (PDME) acts as an intermediate for the synthesis of phosphatidylcholine (PC).

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

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
• IUPAC Name: [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• InChIKey: SKWDCOTXHWCSGS-DIPNUNPCSA-N
• INCHI: 1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m1/s1
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
• Molecular Weight: 720.01
• Reaxy-Rn: 2033012
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2033012&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerophospholipids
      • Subclass Glycerophosphoethanolamines
        • Level5 Phosphatidylethanolamines
          • Level6 Dimethylphosphatidylethanolamines

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerophospholipids
• Subclass: Glycerophosphoethanolamines
• Intermediate Tree Nodes: Phosphatidylethanolamines
• Direct Parent: Dimethylphosphatidylethanolamines
• Alternative Parents: Phosphoethanolamines Fatty acid esters Dialkyl phosphates Dicarboxylic acids and derivatives Trialkylamines Carboxylic acid esters Amino acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dimethylphosphatidylethanolamine - Phosphoethanolamine - Fatty acid ester - Dialkyl phosphate - Dicarboxylic acid or derivatives - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Fatty acyl - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N,N-dimethylphosphoethanolamine group, and at its C1 and C2 terminal atoms by an acyl group.
• External Descriptors: Diacylglycerophosphoethanolamines

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: 720.000 g/mol
• XLogP3: 11.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 40
• Exact Mass: 719.547 Da
• Monoisotopic Mass: 719.547 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 797.000
• 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