Glucoraphanin potassium salt - ≥98% , CAS No.21414-41-5

CAS: 21414-41-5 Cat. No.: G275165 Peso molecular: 437.51 Número EC: 805-267-4 PubChem CID: 9548634

GRADE & PURITY ≥98%

Synonyms

CCRIS 9055 | RAA | 4-methylsulfinylbutyl glucosinolate | MFCD08460269 | SCHEMBL16653150 | DTXSID90894071 | A879116 | AKOS015951184 | AC-34412 | 4-(methylsulfinyl)butyl glucosinolate | HY-N4068 | Glucorafanin | (((5-(Methylsulfinyl)-1-(((2S,3R,4S,5S,6R)-3,

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

Store at +4°C. The product can be stored for up to 12 months.

Specifications

Sinónimos

CCRIS 9055 | RAA | 4-methylsulfinylbutyl glucosinolate | MFCD08460269 | SCHEMBL16653150 | DTXSID90894071 | A879116 | AKOS015951184 | AC-34412 | 4-(methylsulfinyl)butyl glucosinolate | HY-N4068 | Glucorafanin | (((5-(Methylsulfinyl)-1-(((2S, 3R, 4S, 5S, 6R)-3,

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Sulforaphane bioprecursor. Cytochrome P450 and phase II conjugation activity modulator. Glucoraphenin analog. Shows chemopreventive and anti-inflammatory effects in vivo. Orally active.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate
• InChIKey: GMMLNKINDDUDCF-RFOBZYEESA-N
• INCHI: 1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1
• Isómeros SMILES: CS(=O)CCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• PubChem CID: 9548634
• Peso molecular: 437.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Hexoses
            • Level7 Glucosinolates
              • Level8 Alkylglucosinolates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides - Hexoses - Glucosinolates
• Direct Parent: Alkylglucosinolates
• Alternative Parents: Thioglycosides Oxanes Organic sulfuric acids and derivatives Monothioacetals Sulfoxides Secondary alcohols Sulfinyl compounds Sulfenyl compounds Polyols Oxacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alkylglucosinolate - Glycosyl compound - S-glycosyl compound - Oxane - Monothioacetal - Organic sulfuric acid or derivatives - Secondary alcohol - Sulfoxide - Sulfinyl compound - Oxacycle - Polyol - Sulfenyl compound - Organoheterocyclic compound - Alcohol - Primary alcohol - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.
• 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

• Solubilidad: Soluble in water
• Peso molecular: 437.500 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 10
• Exact Mass: 437.048 Da
• Monoisotopic Mass: 437.048 Da
• Topological Polar Surface Area: 236.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 593.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1