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| CAS No.: | 3952-98-5 |
| Molecular Formula | C₁₀H₁₆KNO₉S₂ |
| Molecular Weight | 397.5g/mol |
| Purity | HPLC>98% |
| Chemical Family | Aliphatics; Flavonoids |
A glucosinolate compound found in cruciferous vegetables such as broccoli, Brussels sprouts, and mustard. Known for its potential anticancer properties, sinigrin releases allyl isothiocyanate upon hydrolysis, which contributes to its antimicrobial, antioxidant, and anti-inflammatory effects.
IUPAC Name: 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
Canonical SMILES: C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]
Isomeric SMILES: C=CC/C(=NOS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+]
Synonyms: Sinigrin; 3952-98-5; Sinigrin potassium salt; (-)-Sinigrin hydrate; Sinigrin potassium; MFCD00149447; 64550-88-5; C10H16KNO9S2; …
Botanical Source: Rape seed meal
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