Hydroxypalmitoyl Sphinganine , CAS No.190249-36-6

CAS: 190249-36-6 Cat. No.: H1293082 EC Number: 418-670-1 PubChem CID: 9959390

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(C(CO)NC(=O)C(CCCCCCCCCCCCCC)O)O
• IUPAC Name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyhexadecanamide
• InChIKey: NQXMVCBJWMTLGK-XIWRNSNHSA-N
• INCHI: 1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-33,36-38H,3-30H2,1-2H3,(H,35,39)/t31-,32+,33?/m0/s1
• Isomeric SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)C(CCCCCCCCCCCCCC)O)O
• Alternate CAS: 190249-36-6
• PubChem CID: 9959390

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Sphingolipids
• Subclass: Ceramides
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain ceramides
• Alternative Parents: N-acyl amines Monosaccharides Secondary carboxylic acid amides Secondary alcohols Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Long-chain ceramide - Fatty amide - Monosaccharide - Fatty acyl - N-acyl-amine - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Alcohol - Organooxygen compound - Organonitrogen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as long-chain ceramides. These are ceramides bearing a long chain fatty acid.
• External Descriptors: N-acylsphinganines (dihydroceramides)

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: 555.900 g/mol
• XLogP3: 12.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 31
• Exact Mass: 555.523 Da
• Monoisotopic Mass: 555.523 Da
• Topological Polar Surface Area: 89.800 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 502.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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