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Sinigrin Hydrate - 98%, high purity , CAS No.3952-98-5

COA

Grade & Purity:

Moligand™

≥98%

Cas Number: 3952-98-5
Molecular Weight: 397.46 (anhydrous basis)
MDL number: MFCD00149447
PubChem CID: 23682211
PubChem SID: 504769649

In stock

Item Number

S121209

Grouped product items
SKU	Size	Availability	Price
S121209-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$119.90
S121209-50mg	50mg	2	$189.90
S121209-100mg	100mg	2	$299.90

Thioglucosidase substrate

View related series

DNA Methylation (216) Element classified compounds (2014) monosaccharide (323)

Basic Description

Synonyms	SCHEMBL17239385 \| CCG-268622 \| Sinigrin potassium salt \| FS-7028 \| (-)-Sinigrin hydrate \| AC-34287 \| HY-N0404 \| Sinigrin potassium \| MFCD00006616 \| Q423248 \| Sinigrin \| Allylglucosinolate \| 2-Propenylglucosinolate
Specifications & Purity	Moligand™, ≥98%
Biochemical and Physiological Mechanisms	Black mustard seeds and horseradish contain β - D-thiopyranose glucoside. The substrate of thioglucosidase.
Storage Temp	Protected from light,Store at -20°C,Argon charged
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Grade	Moligand™
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.
Product Description	application： 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.

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 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
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

Names and Identifiers

Pubchem Sid	504769649
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504769649
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
Smiles	C=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]
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)

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

6 results found

Lot Number	Certificate Type	Date	Item
J2327701	Certificate of Analysis	Oct 18, 2023	S121209
J2327709	Certificate of Analysis	Oct 18, 2023	S121209
I2201608	Certificate of Analysis	Jul 29, 2022	S121209
I2201606	Certificate of Analysis	Jul 29, 2022	S121209
E2211022	Certificate of Analysis	Mar 26, 2022	S121209
E2211044	Certificate of Analysis	Mar 26, 2022	S121209

Chemical and Physical Properties

Solubility	DMSO (Slightly);Methanol (Slightly);Water (Slightly)
Sensitivity	Hygroscopic；Light sensitive
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 Å²
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

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