Progoitrin - ≥95% , CAS No.585-95-5

CAS: 585-95-5 Cat. No.: P1247435 EC Number: 805-230-2 PubChem CID: 5281139

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R)-3-hydroxy-N-sulfooxypent-4-enimidothioate
• InChIKey: MYHSVHWQEVDFQT-ILPXZUKPSA-N
• INCHI: 1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1
• Isomeric SMILES: C=C[C@@H](CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
• Alternate CAS: 585-95-5
• PubChem CID: 5281139
• MeSH Entry Terms: epi-progoitrin;epiprogoitrin;progoitrin;progoitrin, (S)-isomer;progoitrin, monopotassium salt

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 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 - Oxacycle - Polyol - Organoheterocyclic compound - Sulfenyl compound - Alcohol - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Primary alcohol - Organic nitrogen compound - Organic oxide - 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: Glucosinolates derived from methionine

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

Chemical and Physical Properties

• Molecular Weight: 389.400 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 389.045 Da
• Monoisotopic Mass: 389.045 Da
• Topological Polar Surface Area: 220.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 547.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

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

The CAS Number is 585-95-5. InChIKey MYHSVHWQEVDFQT-ILPXZUKPSA-N.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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.