ZPD
Summary
| Name: | (4S,8R,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl (1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl hydrogen (R)-phosphate |
| Formula: | C39 H79 O8 P |
| Formal charge: | 0 |
| Formula weight: | 707.014 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,8R,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl (1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl hydrogen (R)-phosphate |
| OpenEye OEToolkits | 2.0.7 | [(1~{R},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl] [(4~{S},8~{R},12~{S},16~{S},20~{S})-4,8,12,16,20-pentamethylheptacosyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(CC(OP(=O)(O)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)C(O)C1O)CO |
| InChI | InChI | 1.03 | InChI=1S/C39H79O8P/c1-7-8-9-10-11-17-30(2)18-12-19-31(3)20-13-21-32(4)22-14-23-33(5)24-15-25-34(6)26-16-27-46-48(44,45)47-36-28-35(29-40)37(41)39(43)38(36)42/h30-43H,7-29H2,1-6H3,(H,44,45)/t30-,31-,32-,33+,34-,35+,36+,37+,38+,39-/m0/s1 |
| InChIKey | InChI | 1.03 | IWZOWMVCZCJZJF-CFXBQQDPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCO[P](O)(=O)O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CCCCCCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCO[P](O)(=O)O[CH]1C[CH](CO)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCOP(=O)(O)O[C@@H]1C[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)OC1CC(C(C(C1O)O)O)CO |
