J40
Summary
| Name: | [(2R)-1-[oxidanyl-[(2R,3R,5S,6R)-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-tetradecanoyloxy-propan-2-yl] (5E,8E)-hexadeca-5,8,11,14-tetraenoate |
| Formula: | C39 H68 O16 P2 |
| Formal charge: | 0 |
| Formula weight: | 854.895 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-1-[oxidanyl-[(2~{R},3~{R},5~{S},6~{R})-2,3,5,6-tetrakis(oxidanyl)-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-3-tetradecanoyloxy-propan-2-yl] (5~{E},8~{E})-hexadeca-5,8,11,14-tetraenoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C39H68O16P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)53-31(29-51-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-52-57(49,50)55-39-36(44)34(42)38(35(43)37(39)45)54-56(46,47)48/h3,5,9,11,15-16,20,22,31,34-39,42-45H,4,6-8,10,12-14,17-19,21,23-30H2,1-2H3,(H,49,50)(H2,46,47,48)/b5-3?,11-9?,16-15+,22-20+/t31-,34-,35+,36-,37-,38+,39+/m1/s1 |
| InChIKey | InChI | 1.03 | KFDYJTVTHSTWNE-UDQXHECVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCC/C=C/C/C=C/C\C=C/C\C=C/C |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C=C/C/C=C/CC=CCC=CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CC |
