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Alliin

CAT: 0013-GTR19169541-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19169541-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Alliin, the principal organosulfur compound from garlic, acts as a PPARγ agonist to suppress NF-κB-mediated inflammation. This mechanism underlines its research utility in models of acute lung injury (ALI), demonstrating protective effects in both in vitro and in vivo experimental settings.
CAS Number
556-27-4
Product Name Alternative
Alliin, 3- (Allylsulphinyl) -L-alanine, (S) -3- (Allylsulphinyl) -L-alanine, Inhibitor, inhibit, NF-κB, NFκB, NFkB, NF-kB, PPARγ
Field of Research
Metabolism Research, Molecular Biology, Signal Transduction
Purity
99.39% (May vary between batches)
Solubility
DMSO:0.44 mg/mL (2.48 mM)
Smiles
N[C@@H] (CS (=O) CC=C) C (O) =O
Molecular Formula
C6H11NO3S
Molecular Weight
177.22
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Alliin

Alliin is an L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group. It has a role as an antioxidant, an antimicrobial agent, a neuroprotective agent, a plant metabolite and a cardioprotective agent. It is a sulfoxide, an olefinic compound, a L-cysteine derivative, a non-proteinogenic alpha-amino acid and a L-alanine derivative. It is a tautomer of an alliin zwitterion.

CAS Number556-27-4
PubChem CID9576089
IUPAC Name(2R)-2-amino-3-[(S)-prop-2-enylsulfinyl]propanoic 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=CC[S@](=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-DYEAUMGKSA-N
Chemical Structure
2D Structure
2D structure of Alliin
CAS: 556-27-4
CID: 9576089
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 Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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