N-Acetylneuraminic acid methyl ester - ≥98% , CAS No.50998-13-5

CAS: 50998-13-5 Cat. No.: N664470 Molecular Weight: 323.3 PubChem CID: 3383006

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)OC)O)O
• IUPAC Name: methyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
• InChIKey: BKZQMWNJESHHSA-UHFFFAOYSA-N
• INCHI: 1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)
• Isomeric SMILES: CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)OC)O)O
• WGK Germany: 3
• PubChem CID: 3383006
• Molecular Weight: 323.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Sugar amino acids and derivatives
            • Level7 Pyranoid amino acids and derivatives
              • Level8 Neuraminic acids and derivatives
                • Level9 N-acylneuraminic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Sugar amino acids and derivatives - Pyranoid amino acids and derivatives - Neuraminic acids and derivatives
• Direct Parent: N-acylneuraminic acids and derivatives
• Alternative Parents: C-glucuronides C-glycosyl compounds Pyrans Oxanes Acetamides Methyl esters Secondary carboxylic acid amides Secondary alcohols Hemiacetals Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organonitrogen compounds Primary alcohols Organic oxides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acylneuraminic acid or derivatives - C-glucuronide - C-glycosyl compound - Glycosyl compound - Pyran - Oxane - Acetamide - Methyl ester - Carboxamide group - Carboxylic acid ester - Hemiacetal - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Polyol - Hydrocarbon derivative - Alcohol - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Primary alcohol - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylneuraminic acids and derivatives. These are neuraminic acids (or derivatives thereof) carrying an N-acyl substituent.
• 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: 323.300 g/mol
• XLogP3: -3.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 323.122 Da
• Monoisotopic Mass: 323.122 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 417.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 6
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1