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(±) -Alliin

CAT: 0013-GTR19221561-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221561-02Size:5 mg
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Description
(±) -Alliin is a cysteine-derived sulfoxide naturally present in fresh garlic, serving as the biosynthetic precursor to allicin via enzymatic action of alliinase. This compound is widely used in biochemical research to study garlic's antimicrobial, antioxidant, and potential cardioprotective mechanisms in both in vitro and in vivo models.
CAS Number
17795-26-5
Product Name Alternative
(±) -L-Alliin, 3- (Allylsulphinyl) -L-alanine
Field of Research
Infectious Disease & Virology, Metabolism Research
Purity
99.86% (May vary between batches)
Smiles
S (C[C@@H] (C (O) =O) N) (CC=C) =O
Molecular Formula
C6H11NO3S
Molecular Weight
177.22
Storage Conditions
-20°C
Notes
For research use only.

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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