Nyssoside , CAS No.182138-70-1

CAS: 182138-70-1 Cat. No.: N1277587 Formule: C₂₂H₁₈O₁₃ Poids moléculaire: 490.4

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Specifications

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INHIBITOR

Noms et identifiants

• Sourires canoniques: COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• IUPAC Name: 12-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione
• InChIKey: MSBCRZZTWJVLJV-CGWYSGAGSA-N
• INCHI: 1S/C22H18O13/c1-29-16-9(32-22-15(26)14(25)13(24)10(4-23)33-22)3-7-11-12-6(20(27)34-18(11)16)2-8-17(31-5-30-8)19(12)35-21(7)28/h2-3,10,13-15,22-26H,4-5H2,1H3/t10-,13-,14+,15-,22-/m1/s1
• Poids moléculaire: 490.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Tannins
      • Subclass Hydrolyzable tannins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Tannins
• Subclass: Hydrolyzable tannins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrolyzable tannins
• Alternative Parents: Ellagic acids and derivatives Phenolic glycosides Hexoses Coumarins and derivatives Isocoumarins and derivatives O-glycosyl compounds 1-benzopyrans 2-benzopyrans Benzodioxoles Anisoles Alkyl aryl ethers Pyranones and derivatives Oxanes Heteroaromatic compounds Lactones Secondary alcohols Oxacyclic compounds Polyols Acetals Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydrolyzable tannin - Ellagic_acid - Phenolic glycoside - Hexose monosaccharide - Coumarin - Glycosyl compound - Isocoumarin - O-glycosyl compound - Benzopyran - 1-benzopyran - 2-benzopyran - Benzodioxole - Anisole - Alkyl aryl ether - Pyranone - Pyran - Monosaccharide - Benzenoid - Oxane - Heteroaromatic compound - Lactone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Ether - Acetal - Polyol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 490.400 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 4
• Exact Mass: 490.075 Da
• Monoisotopic Mass: 490.075 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 853.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 182138-70-1, the molecular formula is C22H18O13, and the molecular weight is 490.4 g/mol. InChIKey MSBCRZZTWJVLJV-CGWYSGAGSA-N.

What documentation is provided?

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