1PW
Summary
| Name: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate |
| Formula: | C20 H40 N O6 P |
| Formal charge: | 0 |
| Formula weight: | 421.508 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.6 | [(E,2S,3R)-2-acetamido-3-oxidanyl-octadec-4-enyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)C |
| InChI | InChI | 1.03 | InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | HWPZKJVGDYNEAW-QUDYQQOWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(O)=O)NC(C)=O |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)C)O |
