Sinigrin

• CAT Number: R022274
• CAS Number: 3952-98-5
• Molecular Formula: C10H16KNO9S2
• Molecular Weight: 397.46
• Purity: ≥95%
• Synonyms: potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate
• InChI: InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1
• InChIKey: QKFAFSGJTMHRRY-OCFLFPRFSA-M
• SMILES: C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]

Sinigrin(CAT:R022274) is a natural glucosinolate predominantly found in cruciferous vegetables such as mustard seeds (Brassica nigra), broccoli, and Brussels sprouts. It is best known as the precursor of allyl isothiocyanate (AITC), a bioactive compound formed through enzymatic hydrolysis by myrosinase. Sinigrin and its metabolites exhibit diverse biological activities, including antioxidant, anti-inflammatory, antimicrobial, and anticancer properties. Research highlights its potential in modulating detoxification enzymes, regulating apoptosis, and contributing to the protective health effects of cruciferous plant consumption. Widely studied in cancer chemoprevention, metabolic disease, and gut microbiome interactions, Sinigrin is a valuable compound for natural product research and nutraceutical development.