Cellobionic acid , CAS No.534-41-8

CAS: 534-41-8 Cat. No.: C991518 Formula: C₁₂H₂₂O₁₂ Molecular Weight: 358.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O
• IUPAC Name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
• InChIKey: JYTUSYBCFIZPBE-ZNLUKOTNSA-N
• INCHI: 1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1
• Molecular Weight: 358.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acyl glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acyl glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acyl glycosides of mono- and disaccharides
• Alternative Parents: Disaccharides O-glycosyl compounds Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Sugar acids and derivatives Heterocyclic fatty acids Hydroxy fatty acids Alpha hydroxy acids and derivatives Oxanes Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Oxacyclic compounds Polyols Acetals Hydrocarbon derivatives Primary alcohols Organic oxides Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acyl glycoside of mono- or disaccharide - Gluconic_acid - Disaccharide - Glycosyl compound - O-glycosyl compound - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Heterocyclic fatty acid - Hydroxy fatty acid - Alpha-hydroxy acid - Fatty acid - Hydroxy acid - Oxane - Secondary alcohol - Acetal - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Polyol - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Primary alcohol - Carbonyl group - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
• External Descriptors: carbohydrate acid - disaccharide

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: 358.300 g/mol
• XLogP3: -5.000
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 358.111 Da
• Monoisotopic Mass: 358.111 Da
• Topological Polar Surface Area: 218.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 405.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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