PO9
Summary
| Name: | [(2R)-2-hexadecanoyloxy-3-[oxidanyl-[(2S)-2-oxidanyl-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (Z)-octadec-9-enoate |
| Formula: | C40 H78 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 828.987 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S})-2-oxidanyl-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b18-17-/t37-,38+/m0/s1 |
| InChIKey | InChI | 1.03 | WQMDYQSTTXRXLQ-HGWHEPCSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)CO[P](O)(=O)OC[C@@H](O)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)O)O |
