1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-methyl - ≥99% , CAS No.3930-13-0

CAS: 3930-13-0 Cat. No.: D130476 Molecular Weight: 705.986

GRADE & PURITY ≥99%

Synonyms

SCHEMBL1689883 | 1,2-Dipalmitoyl-sn-glycero-3-phospho-(N-methyl)-ethanolamine | MMPE(16:0/16:0) | 1,2-Dipalmitoyl-sn-glycero-3-phospho-N-methylethanolamine | A-Dipalmitoylphosphatidyl-N-monomethylethanolamine | alpha-Monomethyl dipalmitoylphosphatidyletha

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL1689883 | 1, 2-Dipalmitoyl-sn-glycero-3-phospho-(N-methyl)-ethanolamine | MMPE(16:0/16:0) | 1, 2-Dipalmitoyl-sn-glycero-3-phospho-N-methylethanolamine | A-Dipalmitoylphosphatidyl-N-monomethylethanolamine | alpha-Monomethyl dipalmitoylphosphatidyletha

Specifications & Purity

≥99%

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: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCC
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate
• InChIKey: QSBINWBNXWAVAK-PSXMRANNSA-N
• INCHI: 1S/C38H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,39H,4-35H2,1-3H3,(H,42,43)/t36-/m1/s1
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCC
• Molecular Weight: 705.986
• Reaxy-Rn: 2198762
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2198762&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerophospholipids
• Subclass: Glycerophosphoethanolamines
• Intermediate Tree Nodes: Phosphatidylethanolamines
• Direct Parent: Monomethylphosphatidylethanolamines
• Alternative Parents: Phosphoethanolamines Fatty acid esters Dialkyl phosphates Dicarboxylic acids and derivatives Carboxylic acid esters Amino acids and derivatives Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Monomethylphosphatidylethanolamine - Phosphoethanolamine - Fatty acid ester - Dialkyl phosphate - Dicarboxylic acid or derivatives - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Fatty acyl - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Secondary aliphatic amine - 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 monomethylphosphatidylethanolamines. These are lipids with a structure containing a glycerol moiety linked at its terminal C3 atom to a N-methylphosphoethanolamine 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: 706.000 g/mol
• XLogP3: 10.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 40
• Exact Mass: 705.531 Da
• Monoisotopic Mass: 705.531 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 769.000
• 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