P3H
Summary
| Name: | [(2~{R})-1-nonanoyloxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z})-heptadeca-5,8-dienoate |
| Formula: | C35 H63 O13 P |
| Formal charge: | 0 |
| Formula weight: | 722.841 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-1-nonanoyloxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z})-heptadeca-5,8-dienoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C35H63O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h14-15,17-18,27,30-35,38-42H,3-13,16,19-26H2,1-2H3,(H,43,44)/b15-14-,18-17-/t27-,30-,31-,32+,33-,34-,35-/m1/s1 |
| InChIKey | InChI | 1.03 | YESDZPSNSSEMJX-BCWHKXFCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC\C=C/C\C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCC)CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | CCCCCCCCC=CCC=CCCCC(=O)O[CH](COC(=O)CCCCCCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O |
