lipid IVA , CAS No.91841-27-9

CAS: 91841-27-9 Cat. No.: L929579 PubChem CID: 10329124

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCCC(CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C(C(C(O2)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)O)NC(=O)CC(CCCCCCCCCCC)O)O)OC(=O)CC(CCCCCCCCCCC)O)O
• IUPAC Name: [(2R,3S,4R,5R,6R)-3-hydroxy-2-[[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-5-phosphonooxyoxan-2-yl]oxymethyl]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-4-yl] (3R)-3-hydroxytetradecanoate
• InChIKey: KVJWZTLXIROHIL-QDORLFPLSA-N
• INCHI: 1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1
• Isómeros SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
• CAS alternativo: 91841-27-9
• PubChem CID: 10329124
• Términos de entrada MeSH: compound 406;lipid A precursor IA;lipid A precursor, Salmonella typhimurium;lipid A precursors, bacterial;lipid A precursors, Pseudomonas;lipid A precursors, Salmonella;lipid IVA;tetraacyl disaccharide 1,4'-bisphosphate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 Amino sugars
            • Level7 Acylaminosugars

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides - Amino sugars
• Direct Parent: Acylaminosugars
• Alternative Parents: Saccharolipids Hexose phosphates Disaccharide phosphates N-acyl-alpha-hexosamines O-glycosyl compounds Fatty acid esters Monoalkyl phosphates Beta hydroxy acids and derivatives Dicarboxylic acids and derivatives Oxanes N-acyl amines Secondary carboxylic acid amides Secondary alcohols Carboxylic acid esters Oxacyclic compounds Acetals Carbonyl compounds Hydrocarbon derivatives Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Acylaminosugar - Saccharolipid - Hexose phosphate - Disaccharide phosphate - N-acyl-alpha-hexosamine - Disaccharide - Glycosyl compound - O-glycosyl compound - Beta-hydroxy acid - Fatty acid ester - Monoalkyl phosphate - Dicarboxylic acid or derivatives - Fatty amide - Fatty acyl - Hydroxy acid - N-acyl-amine - Alkyl phosphate - Organic phosphoric acid derivative - Oxane - Phosphoric acid ester - Secondary alcohol - Carboxylic acid ester - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Acetal - Primary alcohol - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Alcohol - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.
• External Descriptors: lipid As

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

Propiedades químicas y físicas

• Peso molecular: 1405.700 g/mol
• XLogP3: 14.400
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 62
• Exact Mass: 1404.85 Da
• Monoisotopic Mass: 1404.85 Da
• Topological Polar Surface Area: 393.000 Ų
• Heavy Atom Count: 95
• Formal Charge: 0
• Complexity: 2080.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1