4-Methylumbelliferyl-6-thiogalactoside , CAS No.126938-14-5

CAS: 126938-14-5 Cat. No.: M1045722 Peso molecular: 418.400

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)O)O)O
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl hydrogen sulfate
• InChIKey: PAMBMLAUEGWIPT-DZQJYWQESA-N
• INCHI: 1S/C16H18O11S/c1-7-4-12(17)26-10-5-8(2-3-9(7)10)25-16-15(20)14(19)13(18)11(27-16)6-24-28(21,22)23/h2-5,11,13-16,18-20H,6H2,1H3,(H,21,22,23)/t11-,13+,14+,15-,16-/m1/s1
• Peso molecular: 418.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives
      • Subclass Coumarin glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Coumarin glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarin glycosides
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Fatty acid esters Sulfuric acid monoesters Oxanes Monosaccharides Benzenoids Alkyl sulfates Heteroaromatic compounds Enol esters Enoate esters Secondary alcohols Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin o-glycoside - Coumarin-7-o-glycoside - 1-benzopyran - Benzopyran - Pyranone - Fatty acid ester - Fatty acyl - Benzenoid - Sulfuric acid ester - Alkyl sulfate - Sulfate-ester - Sulfuric acid monoester - Pyran - Oxane - Monosaccharide - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Organic sulfuric acid or derivatives - Enol ester - Secondary alcohol - Lactone - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 418.400 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 418.057 Da
• Monoisotopic Mass: 418.057 Da
• Topological Polar Surface Area: 177.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 715.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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