1PX
Summary
| Name: | (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate |
| Formula: | C34 H68 N O6 P |
| Formal charge: | 0 |
| Formula weight: | 617.881 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate |
| OpenEye OEToolkits | 1.7.6 | [(E,2S,3R)-2-(hexadecanoylamino)-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)CCCCCCCCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/b29-27+/t32-,33+/m0/s1 |
| InChIKey | InChI | 1.03 | UNRULDRRONAKLU-TURZORIXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[P](O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC |
| SMILES | CACTVS | 3.370 | CCCCCCCCCCCCCCCC(=O)N[CH](CO[P](O)(O)=O)[CH](O)C=CCCCCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)O)C(C=CCCCCCCCCCCCCC)O |
