Nigracin - ≥98% , CAS No.18463-25-7

CAS: 18463-25-7 Cat. No.: N1042831 Peso molecular: 406.38 PubChem CID: 3084295

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)O)CO)O)O)O
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate
• InChIKey: FLROYCKIIJCTDY-BFMVXSJESA-N
• INCHI: 1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
• Isómeros SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)O)CO)O)O)O
• PubChem CID: 3084295
• Peso molecular: 406.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: O-glycosyl compounds Benzoic acid esters 4-alkoxyphenols Benzoyl derivatives Benzyl alcohols Phenol ethers Phenoxy compounds 1-hydroxy-2-unsubstituted benzenoids Monosaccharides Oxanes Carboxylic acid esters Secondary alcohols Polyols Monocarboxylic acids and derivatives Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Primary alcohols Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - O-glycosyl compound - Benzoate ester - Benzoic acid or derivatives - 4-alkoxyphenol - Phenoxy compound - Benzoyl - Benzyl alcohol - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monosaccharide - Oxane - Monocyclic benzene moiety - Secondary alcohol - Carboxylic acid ester - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Organoheterocyclic compound - Oxacycle - Aromatic alcohol - Alcohol - Hydrocarbon derivative - Primary alcohol - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de inflamación (°F): Not applicable
• Punto de inflamación (°C): Not applicable
• Peso molecular: 406.400 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 406.126 Da
• Monoisotopic Mass: 406.126 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 524.000
• 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