Phosphatidic acid, dipalmitoyl , CAS No.71065-87-7

CAS: 71065-87-7 Cat. No.: P995774 Molecular Weight: 694.87 PubChem CID: 3098

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+]
• IUPAC Name: sodium;2,3-di(hexadecanoyloxy)propyl hydrogen phosphate
• InChIKey: BMBWFDPPCSTUSZ-UHFFFAOYSA-M
• INCHI: 1S/C35H69O8P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h33H,3-32H2,1-2H3,(H2,38,39,40);/q;+1/p-1
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCCCCCCCCC.[Na+]
• PubChem CID: 3098
• Molecular Weight: 694.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerophospholipids
      • Subclass Glycerophosphates
        • Level5 Diacylglycerophosphates
          • Level6 1,2-diacylglycerol-3-phosphates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerophospholipids
• Subclass: Glycerophosphates
• Intermediate Tree Nodes: Diacylglycerophosphates
• Direct Parent: 1,2-diacylglycerol-3-phosphates
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Alkyl phosphates Carboxylic acid esters Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,2-diacylglycerol-3-phosphate - Fatty acid ester - Dicarboxylic acid or derivatives - Organic phosphoric acid derivative - Phosphoric acid ester - Fatty acyl - Alkyl phosphate - Carboxylic acid ester - Organic alkali metal salt - Carboxylic acid derivative - Organic sodium salt - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.
• 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

Chemical and Physical Properties

• Molecular Weight: 670.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 36
• Exact Mass: 670.455 Da
• Monoisotopic Mass: 670.455 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 709.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3