Soyacerebroside II - ≥98% , CAS No.115074-93-6

CAS: 115074-93-6 Cat. No.: S988587 PubChem CID: 15599558

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O
• IUPAC Name: (2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide
• InChIKey: HOMYIYLRRDTKAA-QZNXAUJSSA-N
• INCHI: 1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1
• Isomeric SMILES: CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C\CCCCCCCCC)O)O
• Alternate CAS: 115074-93-6
• PubChem CID: 15599558
• MeSH Entry Terms: soya-cerebroside II

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Sphingolipids
      • Subclass Glycosphingolipids
        • Level5 Neutral glycosphingolipids
          • Level6 Simple glycosylceramides
            • Level7 Glycosyl-N-acylsphingosines

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Sphingolipids
• Subclass: Glycosphingolipids
• Intermediate Tree Nodes: Neutral glycosphingolipids - Simple glycosylceramides
• Direct Parent: Glycosyl-N-acylsphingosines
• Alternative Parents: Fatty acyl glycosides of mono- and disaccharides Alkyl glycosides Hexoses O-glycosyl compounds N-acyl amines Oxanes Secondary alcohols Secondary carboxylic acid amides Polyols Acetals Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Primary alcohols Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Glycosyl-n-acylsphingosine - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Fatty amide - Fatty acyl - Monosaccharide - N-acyl-amine - Oxane - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Carbonyl group - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. These are compounds containing a sphingosine linked to a simple glucosyl moiety.
• 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: 714.000 g/mol
• XLogP3: 9.600
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 32
• Exact Mass: 713.544 Da
• Monoisotopic Mass: 713.544 Da
• Topological Polar Surface Area: 169.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 857.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1