(±)-Alliin (Standard) , CAS No.17795-26-5

CAS: 17795-26-5 Cat. No.: A1422799 Molecular Weight: 177.22 Beilstein Registry Number: 1724805 EC Number: 241-773-6

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

(±)-Alliin (Standard) is the analytical standard of (±)-Alliin. This product is intended for research and analytical applications. (±)-Alliin is the main active component of garlic. (±)-Alliin is a putative inhibitor of the main protease of SARS-CoV-2 (Mpro).

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C=CCS(=O)CC(C(=O)O)N
• IUPAC Name: (2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid
• InChIKey: XUHLIQGRKRUKPH-ITZCMCNPSA-N
• INCHI: 1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1
• Isomeric SMILES: C=CCS(=O)C[C@@H](C(=O)O)N
• WGK Germany: 3
• Alternate CAS: 556-27-4
• Molecular Weight: 177.22
• Beilstein: 1724805

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids
              • Level8 L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: Sulfoxides Amino acids Allyl sulfur compounds Sulfinyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: L-alpha-amino acid - Sulfoxide - Amino acid - Allyl sulfur compound - Sulfinyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carbonyl group - Amine - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• External Descriptors: non-proteinogenic alpha-amino acid

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