EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:2596 - alliin
| Formula | C6H11NO3S |
| Net Charge | 0 |
| Average Mass | 177.225 |
| Monoisotopic Mass | 177.04596 |
| SMILES | C=CC[S@](=O)C[C@H](N)C(=O)O |
| 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 |
| Wikipedia |
|---|
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Allium sativum (ncbitaxon:4682) | leaf (BTO:0000713) | PubMed (17262437) |
| Roles Classification |
|---|
| Chemical Roles: | antioxidant A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| Biological Roles: | antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. |
| Applications: | cardioprotective agent Any protective agent that is able to prevent damage to the heart. neuroprotective agent Any compound that can be used for the treatment of neurodegenerative disorders. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| alliin (CHEBI:2596) has role antimicrobial agent (CHEBI:33281) |
| alliin (CHEBI:2596) has role antioxidant (CHEBI:22586) |
| alliin (CHEBI:2596) has role cardioprotective agent (CHEBI:77307) |
| alliin (CHEBI:2596) has role neuroprotective agent (CHEBI:63726) |
| alliin (CHEBI:2596) has role plant metabolite (CHEBI:76924) |
| alliin (CHEBI:2596) is a L-alanine derivative (CHEBI:83943) |
| alliin (CHEBI:2596) is a L-cysteine derivative (CHEBI:83824) |
| alliin (CHEBI:2596) is a non-proteinogenic α-amino acid (CHEBI:83925) |
| alliin (CHEBI:2596) is a olefinic compound (CHEBI:78840) |
| alliin (CHEBI:2596) is a sulfoxide (CHEBI:22063) |
| alliin (CHEBI:2596) is tautomer of alliin zwitterion (CHEBI:132987) |
| Incoming Relation(s) |
| N-acetylalliin (CHEBI:133430) has functional parent alliin (CHEBI:2596) |
| alliin zwitterion (CHEBI:132987) is tautomer of alliin (CHEBI:2596) |
| IUPAC Name |
|---|
| 3-[(S)-prop-2-ene-1-sulfinyl]-L-alanine |
| Synonyms | Source |
|---|---|
| Alliin | KEGG COMPOUND |
| (S)-S-Allyl-L-cysteine sulfoxide | MetaCyc |
| S-allyl-L-cysteine sulfoxide | ChEBI |
| (+)-L-Alliin | MetaCyc |
| 3-(Allylsulfinyl)alanine | MetaCyc |
| S-Allyl-L-cystein-S-oxide | MetaCyc |
| Manual Xrefs | Databases |
|---|---|
| C08265 | KEGG COMPOUND |
| C00001336 | KNApSAcK |
| HMDB0033592 | HMDB |
| CPD-9269 | MetaCyc |
| Alliin | Wikipedia |
| Registry Numbers | Sources |
|---|---|
| Reaxys:6767615 | Reaxys |
| CAS:556-27-4 | KEGG COMPOUND |
| Citations |
|---|