Glucoraphanin

Base Information

• Chemical Name: Glucoraphanin
• CAS No.: 21414-41-5
• Molecular Formula: C12H23 N O10 S3
• Molecular Weight: 437.513
• Hs Code.: 2932999099
• Nikkaji Number: J398.665I
• Wikipedia: Glucoraphanin
• Wikidata: Q5572329
• Mol file: 21414-41-5.mol

Synonyms:beta-D-glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate);glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)valerohydroximate) nO-(hydrogen sulfate), beta-D-;glucoraphanin

Chemical Property of Glucoraphanin

Chemical Property:

• Boiling Point: °Cat760mmHg
• PKA: -2.93±0.18(Predicted)
• Flash Point: °C
• PSA: 236.07000
• Density: g/cm³
• LogP: 0.14770
• Storage Temp.: 2-8°C
• XLogP3: -2.1
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 10
• Exact Mass: 437.04840945
• Heavy Atom Count: 26
• Complexity: 593

Purity/Quality:

30% ^*data from raw suppliers

Glucoraphanin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
• 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
• Recent ClinicalTrials: The Conversion of ENcapsulated GlucorAphanin, Gut Microbiota Phylogeny and gEnotype Study (ENGAGE)
• Description: Glucoraphanin is a glucosinolate found in broccoli, cauliflower, and mustard. Glucoraphanin is converted to sulforaphane by the enzyme myrosinase. In plants, sulforaphane deters insect predators and acts as a selective antibiotic. In humans, sulforaphane has been studied for its potential affects in neurodegenerative and cardiovascular diseases. Due to the potential health benefits, a variety of broccoli has been bred to contain two to three times more glucoraphanin than standard broccoli.

Technology Process of Glucoraphanin

There total 1 articles about Glucoraphanin which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

4-methylsulthiobutyl glucosinolate (21973-56-8) → 4-(methylsulfinyl)butyl-glucosinolate (21414-41-5)

Guidance literature:

With dihydrogen peroxide; In methanol;

DOI:10.1021/jf073123c

Reference yield:

4-(methylsulfinyl)butyl-glucosinolate (21414-41-5) → D,L-sulforaphane (4478-93-7)

Guidance literature:

With myrosinase; water;

DOI:10.1021/jf073123c

upstream raw materials:

4-methylsulthiobutyl glucosinolate

Downstream raw materials:

D,L-sulforaphane

Refernces