A1EP2
Summary
| Name: | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1~{Z})-5-methylsulfanyl-~{N}-sulfooxy-pentanimidothioate |
| Synonyms: | 4-Methylthiobutyl glucosinolate |
| Formula: | C12 H23 N O9 S3 |
| Formal charge: | 0 |
| Formula weight: | 421.507 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1~{Z})-5-methylsulfanyl-~{N}-sulfooxy-pentanimidothioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1 |
| InChIKey | InChI | 1.06 | GKUMMDFLKGFCKH-AHMUMSBHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCCCC/C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/O[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CSCCCCC(S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)=NO[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CSCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CSCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O |
