C16 Sulfatide , CAS No.89771-78-8

CAS: 89771-78-8 Cat. No.: C951969 분자식: C₄₀H₇₇NO₁₁S 분자량: 780.100

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

• 정식 스마일: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
• InChIKey: CJGVDSGIQZDLDO-PHLJAKBWSA-N
• INCHI: 1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-38(46)39(52-53(47,48)49)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38+,39-,40+/m0/s1
• 분자량: 780.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Sphingolipids
      • Subclass Glycosphingolipids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Sphingolipids
• Subclass: Glycosphingolipids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfatides
• Alternative Parents: Glycosyl-N-acylsphingosines Fatty acyl glycosides of mono- and disaccharides Alkyl glycosides Hexoses O-glycosyl compounds N-acyl amines Alkyl sulfates Sulfuric acid monoesters Oxanes Secondary alcohols Secondary carboxylic acid amides Oxacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Primary alcohols Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfoglycosphingolipid - Glycosyl-n-acylsphingosine - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Fatty amide - Monosaccharide - N-acyl-amine - Oxane - Fatty acyl - Sulfuric acid monoester - Sulfate-ester - Alkyl sulfate - Sulfuric acid ester - Organic sulfuric acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Organoheterocyclic compound - Carboxylic acid derivative - Acetal - Oxacycle - Organic oxide - Organic oxygen compound - Primary alcohol - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Organopnictogen compound - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as sulfatides. These are an hydrogen sulfate esters of glycosphingolipids.
• External Descriptors: N-acyl-beta-D-galactosylsphingosine - galactosylceramide sulfate

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

화학 및 물리적 특성

• 분자량: 780.100 g/mol
• XLogP3: 10.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 35
• Exact Mass: 779.522 Da
• Monoisotopic Mass: 779.522 Da
• Topological Polar Surface Area: 200.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1010.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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