Y86
Summary
| Name: | [(2~{R})-1-[(9~{Z},12~{Z},15~{E})-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxy-propan-2-yl] nonadecanoate |
| Formula: | C40 H73 O8 P |
| Formal charge: | 0 |
| Formula weight: | 712.977 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-1-{[(9Z,12Z,15E)-octadeca-9,12,15-trienoyl]oxy}-3-(phosphonooxy)propan-2-yl nonadecanoate |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R})-1-[(9~{Z},12~{Z},15~{E})-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxy-propan-2-yl] nonadecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC(COP(O)(O)=O)COC(=O)CCCCCCC/C=C\C/C=C\C\C=C\CC)CCCCCCCCCCCCCCCCCC |
| InChI | InChI | 1.06 | InChI=1S/C40H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3,(H2,43,44,45)/b8-6+,14-12-,20-18-/t38-/m1/s1 |
| InChIKey | InChI | 1.06 | KFUUFNCFVCOTMA-YBEDGUJDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C\C=C/C/C=C/CC)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCC=CCC=CCC)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C/CC)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)O |
