| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:18:52 UTC |
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| Update Date | 2016-11-09 01:18:03 UTC |
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| Accession Number | CHEM025308 |
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| Identification |
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| Common Name | 2-Propene-1-sulfinothiocic-acids 2-propenyl ester |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 2-Propene-1-sulfinothioic acid S-2-propenyl ester | ChEBI | | Thio-2-propene-1-sulfinic acid S-allyl ester | ChEBI | | 2-Propene-1-sulfinothioate S-2-propenyl ester | Generator | | 2-Propene-1-sulphinothioate S-2-propenyl ester | Generator | | 2-Propene-1-sulphinothioic acid S-2-propenyl ester | Generator | | Thio-2-propene-1-sulfinate S-allyl ester | Generator | | Thio-2-propene-1-sulphinate S-allyl ester | Generator | | Thio-2-propene-1-sulphinic acid S-allyl ester | Generator | | 2-Propene-1-sulfinic acid, thio-, S-allyl ester | HMDB | | 2-Propene-1-sulfinothioic acid, S-2-propenyl ester | HMDB | | 2-Propene-1-sulfinothioic acid, S-2-propenyl ester (9ci) | HMDB | | Allimin | HMDB, MeSH | | Allitridi | HMDB | | Allylthiosulfinate | HMDB, MeSH | | Allylthiosulphinic acid allyl ester | HMDB | | Dadso | HMDB | | Diallyl disulfide-oxide | HMDB, MeSH | | Diallyl thiosulfinate | HMDB | | Diallyldisulfid-S-oxid | HMDB | | S-2-Propenyl 2-propene-1-sulfinothioate, 9ci | HMDB | | S-Allyl 2-propene-1-sulfinothioate | HMDB | | S-Allyl acrylo-1-sulphinothioate | HMDB | | S-Allyl prop-2-ene-1-sulfinothioate | HMDB | | S-Prop-2-en-1-yl prop-2-ene-1-sulfinothioate | HMDB |
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| Chemical Formula | C6H10OS2 |
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| Average Molecular Mass | 162.273 g/mol |
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| Monoisotopic Mass | 162.017 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene |
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| Traditional Name | allicin |
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| SMILES | C=CCSS(=O)CC=C |
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| InChI Identifier | InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 |
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| InChI Key | JDLKFOPOAOFWQN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Thiosulfinic acid esters |
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| Sub Class | Not Available |
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| Direct Parent | Thiosulfinic acid esters |
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| Alternative Parents | |
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| Substituents | - Thiosulfinic acid ester
- Allyl sulfur compound
- Sulfenyl compound
- Sulfinyl compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9100000000-afcc42c2c1bd90b0e384 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - 6V, Positive | splash10-03di-5900000000-c7e9724fe1ff5ad98c3f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03k9-9700000000-734a318e76fb991aae76 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-9500000000-31a6285b63158ade86a3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0096-9000000000-554fb97cc2ab4464f948 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0229-1900000000-a892e3c38e5a1381bfd6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-8900000000-5679f84e236fe52171f1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000l-9100000000-938b07f1d7929cac2c10 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-cab08c5e5fb2515b21e0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-783053aa8c1ac33a048a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-38be7df051153b3a0b98 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-41d89692da06c3b22ce4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-5573a83f7ab84f282f3c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00du-9000000000-04d80516e1e44b95f899 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB11780 |
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| HMDB ID | HMDB0033963 |
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| FooDB ID | FDB012190 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00001242 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Allicin |
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| Chemspider ID | 58548 |
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| ChEBI ID | 28411 |
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| PubChem Compound ID | 65036 |
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| Kegg Compound ID | C07600 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | | 1. Luo DQ, Guo JH, Wang FJ, Jin ZX, Cheng XL, Zhu JC, Peng CQ, Zhang C: Anti-fungal efficacy of polybutylcyanoacrylate nanoparticles of allicin and comparison with pure allicin. J Biomater Sci Polym Ed. 2009;20(1):21-31. doi: 10.1163/156856208X393473. | | 2. Younis F, Mirelman D, Rabinkov A, Rosenthal T: S-allyl-mercapto-captopril: a novel compound in the treatment of Cohen-Rosenthal diabetic hypertensive rats. J Clin Hypertens (Greenwich). 2010 Jun;12(6):451-5. doi: 10.1111/j.1751-7176.2010.00270.x. | | 3. Makheja AN, Bailey JM: Antiplatelet constituents of garlic and onion. Agents Actions. 1990 Mar;29(3-4):360-3. | | 4. Hasan N, Siddiqui MU, Toossi Z, Khan S, Iqbal J, Islam N: Allicin-induced suppression of Mycobacterium tuberculosis 85B mRNA in human monocytes. Biochem Biophys Res Commun. 2007 Apr 6;355(2):471-6. Epub 2007 Feb 7. | | 5. Park SY, Cho SJ, Kwon HC, Lee KR, Rhee DK, Pyo S: Caspase-independent cell death by allicin in human epithelial carcinoma cells: involvement of PKA. Cancer Lett. 2005 Jun 16;224(1):123-32. Epub 2004 Nov 14. | | 6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC. |
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