SM(d18:1/20:0) , CAS No.121999-68-6

CAS: 121999-68-6 Cat. No.: S963281 PubChem CID: 44260124

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O
• IUPAC Name: [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• InChIKey: AADLTHQNYQJHQV-SVLGDMRNSA-N
• INCHI: 1S/C43H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h34,36,41-42,46H,6-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b36-34+/t41-,42+/m0/s1
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
• Alternate CAS: 121999-68-6
• PubChem CID: 44260124

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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: Ceramide phosphocholines (sphingomyelins)

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: 759.100 g/mol
• XLogP3: 14.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 40
• Exact Mass: 758.63 Da
• Monoisotopic Mass: 758.63 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 857.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1