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Sinigrin Hydrate - 10mM in DMSO, high purity , CAS No.3952-98-5

COA

Grade & Purity:

10mM in DMSO

Cas Number: 3952-98-5
Molecular Weight: 397.46 (anhydrous basis)
PubChem CID: 23682211

In stock

Item Number

S423819

Grouped product items
SKU	Size	Availability	Price	Qty
S423819-1ml	1ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$103.90

Thioglucosidase substrate

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Compound libraries (12325) DNA Methylation (216)

Basic Description

Synonyms	Sinigrin \| 3952-98-5 \| Sinigrin potassium \| Sinigrin potassium salt \| (-)-Sinigrin hydrate \| 64550-88-5 \| SCHEMBL17239385 \| HY-N0404 \| MFCD00006616 \| CCG-268622 \| FS-7028 \| AC-34287 \| CS-0008936 \| Q423248
Specifications & Purity	10mM in DMSO
Biochemical and Physiological Mechanisms	Thioglucosidase substrate. Inhibits Listeria monocytogenes. Hydrolyses to antimicrobial and antiproliferative agent allyl isothiocyanate in vivo. Orally active.
Storage Temp	Store at -80°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	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

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:

Chemical and Physical Properties

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 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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