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(±) -Alliin

CAT: 0804-HY-126085-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-126085-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(±) -Alliin is the main active component of garlic. (±) -Alliin is a putative inhibitor of the main protease of SARS-CoV-2 (Mpro) [1].
CAS Number
17795-26-5
Product Name Alternative
(±) -L-Alliin
UNSPSC
12352211
Hazard Statement
H315, H319, H335
Target
SARS-CoV
Type
Natural Products
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/racemic-alliin.html
Purity
98.21
Solubility
H2O : 125 mg/mL (ultrasonic)
Smiles
C=CCS(C[C@@H](C(O)=O)N)=O
Molecular Formula
C6H11NO3S
Molecular Weight
177.22
Precautions
H315, H319, H335
References & Citations
[1]Bijun Cheng, et al. Discovery of Alliin as a Putative Inhibitor of the Main Protease of SARS-CoV-2 by Molecular Docking. Biotechniques
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

3-(allylsulphinyl)-L-alanine

3-(Allylsulphinyl)-L-alanine is a L-alpha-amino acid.

CAS Number17795-26-5
PubChem CID87310
IUPAC Name(2R)-2-amino-3-prop-2-enylsulfinylpropanoic acid
Molecular FormulaC6H11NO3S
Molecular Weight177.22
XLogP-3.5
Topological Polar Surface Area99.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count11
Formal Charge0
Complexity181
SMILES
C=CCS(=O)C[C@@H](C(=O)O)N
InChI
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
InChIKey
XUHLIQGRKRUKPH-ITZCMCNPSA-N
Chemical Structure
2D Structure
2D structure of 3-(allylsulphinyl)-L-alanine
CAS: 17795-26-5
CID: 87310
Formula: C6H11NO3S
MW: 177.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.22
XLogP3-3.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass177.04596439
Monoisotopic Mass177.04596439
Topological Polar Surface Area99.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity181
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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