N,N′,N′′-Triacetylchitotriose - ≥95% , CAS No.38864-21-0

CAS: 38864-21-0 Cat. No.: T120966 Molecular Weight: 627.59 Beilstein Registry Number: 75249 PubChem CID: 123774

GRADE & PURITY ≥95%

Synonyms

GlcNAc(b4)GlcNAc(b4)GlcNAc | HY-135072 | N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | .a

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

N,N',N"-Triacetylchitotriose is a triose oligosaccharide compound derived from chitin, consisting of three N-acetylglucosamine units. N,N',N"-Triacetylchitotriose is described to be a competitive inhibitor of Hen Egg Lysozyme.
An N-acetylglucosamine oligosaccharide.

Specifications

Synonyms

GlcNAc(b4)GlcNAc(b4)GlcNAc | HY-135072 | N-[(2S, 3R, 4R, 5S, 6R)-2-[(2R, 3S, 4R, 5R, 6S)-5-acetamido-6-[(2R, 3S, 4R, 5R)-5-acetamido-1, 2, 4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4, 5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | .a

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)CO)O)O
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• InChIKey: LRDDKCYRFNJZBX-WHFMPQCRSA-N
• INCHI: 1S/C24H41N3O16/c1-8(32)25-11(4-28)17(36)21(12(35)5-29)42-24-16(27-10(3)34)20(39)22(14(7-31)41-24)43-23-15(26-9(2)33)19(38)18(37)13(6-30)40-23/h4,11-24,29-31,35-39H,5-7H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-/m0/s1
• Isomeric SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)NC(=O)C)O)CO)CO)O)O
• WGK Germany: 3
• PubChem CID: 123774
• Molecular Weight: 627.59
• Beilstein: 75249

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 N-acyl-alpha-hexosamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides
• Direct Parent: N-acyl-alpha-hexosamines
• Alternative Parents: O-glycosyl compounds Disaccharides Oxanes Beta-hydroxy aldehydes Acetamides Secondary carboxylic acid amides Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-hexosamine - Disaccharide - Glycosyl compound - O-glycosyl compound - Beta-hydroxy aldehyde - Oxane - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Organic oxide - Alcohol - Organopnictogen compound - Carbonyl group - Aldehyde - Organonitrogen compound - Primary alcohol - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.
• 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

• Solubility: Soluble in water (50 mg/ml).
• Sensitivity: Heat sensitive.
• Specific Rotation[α]: 3° (C=1,H2O)
• Melt Point(°C): 311 °C(dec.)
• Molecular Weight: 627.600 g/mol
• XLogP3: -7.200
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 14
• Exact Mass: 627.249 Da
• Monoisotopic Mass: 627.249 Da
• Topological Polar Surface Area: 303.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 944.000
• 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