lipid IVA , CAS No.91841-27-9

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

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

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

Isomere 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

Alternative CAS-Nummer

91841-27-9

PubChem CID

10329124

MeSH-Eintrag

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
    • Klasse Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Ebene5 Aminosaccharides
          • Ebene6 Amino sugars
            • Ebene7 Acylaminosugars

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 91841-27-9. InChIKey KVJWZTLXIROHIL-QDORLFPLSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.