OO0
Summary
| Name: | ALLIIN |
| Synonyms: | 2-azanyl-3-prop-2-enylsulfinyl-propanoic acid |
| Formula: | C6 H11 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 177.221 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-3-prop-2-enylsulfinyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | 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 | InChI | 1.06 | XUHLIQGRKRUKPH-ULHQUTTKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](C[S@](=O)CC=C)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](C[S](=O)CC=C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=CCS(=O)CC(C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CCS(=O)CC(C(=O)O)N |
