XP9
Summary
| Name: | O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine |
| Formula: | C13 H26 N O7 P S |
| Formal charge: | 0 |
| Formula weight: | 371.387 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | O-phosphono-N-(9-sulfanylnonanoyl)-L-threonine |
| OpenEye OEToolkits | 1.7.0 | (2S,3R)-3-phosphonooxy-2-(9-sulfanylnonanoylamino)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)CCCCCCCCS)C(OP(=O)(O)O)C |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCCCS)C(O)=O |
| SMILES | CACTVS | 3.370 | C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCCCS)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCCCS)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C(C(=O)O)NC(=O)CCCCCCCCS)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H26NO7PS/c1-10(21-22(18,19)20)12(13(16)17)14-11(15)8-6-4-2-3-5-7-9-23/h10,12,23H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)/t10-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | WUTPSGIFCCYDED-PWSUYJOCSA-N |
