1-Palmitoyl Lysophosphatidic Acid (1-Palmitoyl LPA free acid) - ≥98% , CAS No.22002-85-3

CAS: 22002-85-3 Cat. No.: P695015 Molecular Weight: 410.5 PubChem CID: 89566

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: 5

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O
• IUPAC Name: (2-hydroxy-3-phosphonooxypropyl) hexadecanoate
• InChIKey: YNDYKPRNFWPPFU-UHFFFAOYSA-N
• INCHI: 1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O
• PubChem CID: 89566
• Molecular Weight: 410.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerophospholipids
      • Subclass Glycerophosphates
        • Level5 Monoacylglycerophosphates
          • Level6 Lysophosphatidic acids
            • Level7 1-acylglycerol-3-phosphates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerophospholipids
• Subclass: Glycerophosphates
• Intermediate Tree Nodes: Monoacylglycerophosphates - Lysophosphatidic acids
• Direct Parent: 1-acylglycerol-3-phosphates
• Alternative Parents: Monoalkyl phosphates Fatty acid esters Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1-acylglycerol-3-phosphate - Fatty acid ester - Monoalkyl phosphate - Fatty acyl - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alcohol - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position.
• External Descriptors: Monoacylglycerophosphates

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: 410.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 20
• Exact Mass: 410.243 Da
• Monoisotopic Mass: 410.243 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 398.000
• 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: 1