p-Cresol glucuronide - ≥97% , CAS No.17680-99-8

CAS: 17680-99-8 Cat. No.: P1043401 Molecular Weight: 284.27

GRADE & PURITY ≥97%

Synonyms

(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-Methylphenoxy)Tetrahydropyran-2-Carboxylic Acid | (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-Methylphenoxy)-2-Tetrahydropyrancarboxylic Acid | Beta-D-Glucopyranosiduronic Acid, 4-Methylphenyl | p-Cresol glucuronide | P-T

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(2S, 3S, 4S, 5R, 6S)-3, 4, 5-Trihydroxy-6-(4-Methylphenoxy)Tetrahydropyran-2-Carboxylic Acid | (2S, 3S, 4S, 5R, 6S)-3, 4, 5-Trihydroxy-6-(4-Methylphenoxy)-2-Tetrahydropyrancarboxylic Acid | Beta-D-Glucopyranosiduronic Acid, 4-Methylphenyl | p-Cresol glucuronide | P-T

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid
• InChIKey: JPAUCQAJHLSMQW-XPORZQOISA-N
• INCHI: 1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1
• Molecular Weight: 284.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: O-glucuronides O-glycosyl compounds Phenoxy compounds Phenol ethers Toluenes Beta hydroxy acids and derivatives Pyrans Oxanes Monosaccharides Secondary alcohols Polyols Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - O-glycosyl compound - Phenoxy compound - Phenol ether - Beta-hydroxy acid - Toluene - Monocyclic benzene moiety - Hydroxy acid - Monosaccharide - Benzenoid - Oxane - Pyran - Secondary alcohol - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Acetal - Polyol - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

• Sensitivity: Moisture and light sensitive
• Molecular Weight: 284.260 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 284.09 Da
• Monoisotopic Mass: 284.09 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 340.000
• 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