Alliin

Base Information Edit

Chemical Name:Alliin
CAS No.:17795-26-5
Molecular Formula:C₆H₁₁NO₃S
Molecular Weight:177.224
Hs Code.:
European Community (EC) Number:241-773-6
DSSTox Substance ID:DTXSID601309766
Nikkaji Number:J13.586K,J590.463C
Wikipedia:Alliin
Wikidata:Q139883
Metabolomics Workbench ID:67967
ChEMBL ID:CHEMBL464166
Mol file:17795-26-5.mol

Synonyms:alliin;alliin, (L-Ala)-(R)-isomer;alliin, (L-Ala)-(S)-isomer;alliin, (L-Ala)-isomer;isoalliin;PCSO;S-(2-propenyl)cysteine sulfoxide;S-allylcysteine sulfoxide

Suppliers and Price of Alliin

Supply Marketing:Edit

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
Alliin(MixtureofDiastereomers)
50mg
$ 540.00

Sigma-Aldrich
(±)-L-Alliin ≥90%(HPLC)
10 mg
$ 230.00

Sigma-Aldrich
(±)-L-Alliin ≥90% (HPLC)
10mg-f
$ 222.00

Sigma-Aldrich
(±)-L-Alliin United States Pharmacopeia (USP) Reference Standard
25mg
$ 875.00

ChemScene
(±)-Alliin ≥98.0%
10mg
$ 650.00

ChemScene
(±)-Alliin ≥98.0%
5mg
$ 395.00

Cayman Chemical
(±)-Alliin ≥98%
5mg
$ 65.00

Cayman Chemical
(±)-Alliin ≥98%
10mg
$ 124.00

Cayman Chemical
(±)-Alliin ≥98%
50mg
$ 520.00

Biosynth Carbosynth
L-Alliin
5 mg
$ 150.00

Total 15 raw suppliers

Chemical Property of Alliin Edit

Chemical Property:

Vapor Pressure:0mmHg at 25°C
Boiling Point:416.132oC at 760 mmHg
PKA:1.88±0.10(Predicted)
Flash Point:205.469oC
PSA：99.60000
Density:1.354g/cm3
LogP:0.89900
Storage Temp.:?20°C
XLogP3:-3.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:5
Exact Mass:177.04596439
Heavy Atom Count:11
Complexity:181

Purity/Quality:

98%,99%, ^*data from raw suppliers

Alliin(MixtureofDiastereomers) ^*data from reagent suppliers

Safty Information:

Pictogram(s): 1724805
Hazard Codes:Xi
Statements: 36/37/38
Safety Statements: 26

MSDS Files:: Total 1 MSDS from other Authors

Useful:

Canonical SMILES:C=CCS(=O)CC(C(=O)O)N
Isomeric SMILES:C=CCS(=O)C[C@@H](C(=O)O)N
Description Alliin is a cysteine sulfoxide constituent of garlic that is converted by alliinase to allicin, which imparts its pungent aroma and flavor. Alliin exhibits anti-cancer, anti-microbial, anti-hypertensive, cardioprotective, and anti-oxidant activities. It has been shown to inhibit squalene monooxygenase, a rate-limiting step in the downstream pathway of cholesterol biosynthesis, with an IC50 value of 120 μM.
Uses rac-Alliin has shown notable preventive effects on cardiac marker enzymes and lipids in isoproterenol-induced myocardial injury. rac-Alliin is also known to exhibit anticancer, antimicrobial, antihypertensive, antioxidant activities. (±)-L-Alliin has been used in nutrient broth No. 2 (NB2) for determining the concentrations of garlic-derived products active against Clostridium jejuni.

Technology Process of Alliin

There total 6 articles about Alliin which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 64.0%

: 21593-77-1,49621-03-6
S-allyl cysteine

: 556-27-4,17795-26-5,17795-27-6,21593-55-5,112319-21-8
S-allyl-L-cysteine sulfoxide

Guidance literature:: With dihydrogen peroxide; In water; at 20 ℃; for 25h;
DOI:10.1039/c9nj00826h

Reference yield:

: 49621-03-6
S-propenyl-L-cysteine

: 556-27-4,17795-26-5,17795-27-6,21593-55-5,112319-21-8
S-allyl-L-cysteine sulfoxide

Guidance literature:: With water; dihydrogen peroxide; (-)(2R)-2-amino-3-allylsulfinyl-propionic acid;
DOI:10.1002/hlca.19510340212 DOI:10.1002/hlca.19480310140