10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Sinigrin, a glucosinolate, is used as a systrate to identify, differentiate and characterize myrosinase(s)/thioglucoside glucohydrolase(s)/thioglucosidase(s). Sinigrin is used as a reference material in procedures for the isolation and identification of glucosinolates
| Canonical Smiles | C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+] |
|---|---|
| IUPAC Name | potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate |
| InChIKey | QKFAFSGJTMHRRY-OCFLFPRFSA-M |
| 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 |
| Isomeric SMILES | C=CC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+] |
| WGK Germany | 3 |
| RTECS | LZ5778000 |
| PubChem CID | 23682211 |
| Molecular Weight | 397.46 (anhydrous basis) |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 Secondary alcohols Sulfenyl compounds Polyols Oxacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic potassium salts Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Alkylglucosinolate - S-glycosyl compound - Glycosyl compound - Oxane - Organic sulfuric acid or derivatives - Monothioacetal - Secondary alcohol - Oxacycle - Organic alkali metal salt - Organoheterocyclic compound - Sulfenyl compound - Polyol - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic potassium salt - Organic salt - Primary alcohol - Organosulfur compound - Organonitrogen compound - Alcohol - 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 |
| Sensitivity | Hygroscopic |
|---|---|
| Specific Rotation[α] | -18°C |
| Melt Point(°C) | 127°C |
| Molecular Weight | 397.500 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 7 |
| Exact Mass | 396.99 Da |
| Monoisotopic Mass | 396.99 Da |
| Topological Polar Surface Area | 203.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 509.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 2 |
| 1. Chaoyi Xue, Chenxia Zhang, Ziyu Liu, Xiaotong Han, Hao Duan, Jun Sheng, Fawen Yin, Huanhuan Xu. (2025) Dual suppression of heterocyclic amines and advanced glycation end products via glucosinolate-myosin binding: Spectroscopic and computational elucidation. LWT-FOOD SCIENCE AND TECHNOLOGY, [PMID:] [10.1016/j.lwt.2025.118546] |
