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

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

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of TAS2R16;Agonist of TAS2R38

Names and Identifiers

• Canonical 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
• 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
• 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
• PubChem CID: 6911854

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 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
• 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

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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Molecular Weight: 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