sinigrin - Moligand™ , Agonist of TAS2R16;Agonist of TAS2R38, CAS No.S613588, Agonist of TAS2R16;Agonist of TAS2R38

CAS: S613588 Cat. No.: S613588 PubChem CID: 6911854

GRADE & PURITY Moligand™

Synonyms

Myronic acid | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate | Sinigrin | Myronate | 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-3-butenimidate], 9CI | {[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydro

Storage

Room temperature

Specifications

同義語

Myronic acid | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate | Sinigrin | Myronate | 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-3-butenimidate], 9CI | {[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydro

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

AGONIST

作用メカニズム

Agonist of TAS2R16;Agonist of TAS2R38

名前と識別子

カノニカル・スマイル

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

IUPAC Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate

InChIKey

PHZOWSSBXJXFOR-PTGZALFTSA-N

INCHI

1S/C10H17NO9S2/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)/b11-6+/t5-,7-,8+,9-,10+/m1/s1

異性体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

PubChem CID

6911854

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Hexoses
            • Level7 Glucosinolates
              • Level8 Alkylglucosinolates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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 oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alkylglucosinolate - Glycosyl compound - S-glycosyl compound - Oxane - Monothioacetal - Organic sulfuric acid or derivatives - Secondary alcohol - Polyol - Oxacycle - Organoheterocyclic compound - Sulfenyl compound - Alcohol - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Primary alcohol - Organic nitrogen compound - Organopnictogen compound - Aliphatic heteromonocyclic compound
• 説明: 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

Data sources

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

関連ターゲット（人間）

TAS2R38 Tchem Taste receptor type 2 member 38 (0 Activities)

Discover Target: TAS2R38

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TAS2R16 Tchem Taste receptor type 2 member 16 (0 Activities)

Discover Target: TAS2R16

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

化学的性質と物理的性質

• 分子量: 359.400 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 359.034 Da
• Monoisotopic Mass: 359.034 Da
• Topological Polar Surface Area: 200.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 503.000
• 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: 1

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is S613588. InChIKey PHZOWSSBXJXFOR-PTGZALFTSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.