LYI
Summary
| Name: | [(2~{R})-1-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate |
| Formula: | C47 H85 O12 P |
| Formal charge: | 0 |
| Formula weight: | 873.144 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-1-octadecoxy-3-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C47H85O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(48)58-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)38-56-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,40,42-47,49-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-39H2,1-2H3,(H,54,55)/b13-11-,19-17-,24-22-,30-28-/t40-,42-,43-,44+,45-,46-,47-/m1/s1 |
| InChIKey | InChI | 1.06 | WVZYOWMZDZYUMR-MCRWXTICSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCOC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C/C=C\C\C=C/C\C=C/CCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC |
