Sphingomyelins , CAS No.54336-69-5

CAS: 54336-69-5 Cat. No.: S929257 Summenformel: C₄₁H₈₃N₂O₆P Molekulargewicht: 731.100

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Specifications

Storage

Store at -20°C

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Namen und Kennungen

• Kanonisches Lächeln: CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)O
• IUPAC Name: [(E)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• InChIKey: LKQLRGMMMAHREN-NWBJSICCSA-N
• INCHI: 1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+
• Molekulargewicht: 731.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Sphingolipids
      • Subclass Phosphosphingolipids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Sphingolipids
• Subclass: Phosphosphingolipids
• Intermediate Tree Nodes: Not available
• Direct Parent: Phosphosphingolipids
• Alternative Parents: Phosphocholines Phosphoethanolamines Dialkyl phosphates N-acyl amines Tetraalkylammonium salts Secondary carboxylic acid amides Secondary alcohols Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sphingoid-1-phosphate or derivatives - Phosphocholine - Phosphoethanolamine - Dialkyl phosphate - Fatty amide - N-acyl-amine - Organic phosphoric acid derivative - Phosphoric acid ester - Fatty acyl - Alkyl phosphate - Tetraalkylammonium salt - Quaternary ammonium salt - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Carboxylic acid derivative - Organic zwitterion - Alcohol - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Amine - Organic salt - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 731.100 g/mol
• XLogP3: 13.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 38
• Exact Mass: 730.599 Da
• Monoisotopic Mass: 730.599 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 826.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1