A1I4T
Summary
| Name: | Deoxynivalenol-13-cysteine |
| Formula: | C18 H27 N O8 S |
| Formal charge: | 0 |
| Formula weight: | 417.474 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H27NO8S/c1-8-3-11-16(6-26-18(8,25)14(16)23)15(2)4-10(20)12(27-11)17(15,24)7-28-5-9(19)13(21)22/h3,9-12,14,20,23-25H,4-7,19H2,1-2H3,(H,21,22)/t9-,10+,11+,12+,14-,15+,16+,17-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | IKJKLXWUVIBHOJ-MTTMPXCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]3(O)CSC[C@H](N)C(O)=O)[C@]24CO[C@@]1(O)[C@H]4O |
| SMILES | CACTVS | 3.385 | CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]3(O)CSC[CH](N)C(O)=O)[C]24CO[C]1(O)[CH]4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C[C@@H]2[C@@]3(CO[C@]1([C@H]3O)O)[C@]4(C[C@H]([C@H]([C@]4(CSC[C@@H](C(=O)O)N)O)O2)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CC2C3(COC1(C3O)O)C4(CC(C(C4(CSCC(C(=O)O)N)O)O2)O)C |
