XP8
Summary
| Name: | O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine |
| Formula: | C12 H24 N O7 P S |
| Formal charge: | 0 |
| Formula weight: | 357.36 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | O-phosphono-N-(8-sulfanyloctanoyl)-L-threonine |
| OpenEye OEToolkits | 1.7.0 | (2S,3R)-3-phosphonooxy-2-(8-sulfanyloctanoylamino)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)CCCCCCCS)C(OP(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCS)C(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCS)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCS)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C(C(=O)O)NC(=O)CCCCCCCS)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H24NO7PS/c1-9(20-21(17,18)19)11(12(15)16)13-10(14)7-5-3-2-4-6-8-22/h9,11,22H,2-8H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t9-,11+/m1/s1 |
| InChIKey | InChI | 1.03 | WKMFNKCCBNAWBN-KOLCDFICSA-N |
