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

CAS: 21414-41-5 Cat. No.: G275165 Molecular Weight: 437.51 EC Number: 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

Overview

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

Specifications

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,

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Note

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.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 437.51

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in water
• Molecular Weight: 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