A1BBH
Summary
| Name: | (2R)-3-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9Z)-octadec-9-enoate] |
| Synonyms: | dioleylphosphatidylinositol-3,5-bisphosphate |
| Formula: | C45 H85 O19 P3 |
| Formal charge: | 0 |
| Formula weight: | 1023.066 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2R)-3-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl di[(9Z)-octadec-9-enoate] |
| OpenEye OEToolkits | 2.0.7 | [(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[oxidanyl-[(2~{R},3~{S},5~{R},6~{R})-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OP(=O)(OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
| InChI | InChI | 1.06 | InChI=1S/C45H85O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-45-41(49)43(62-65(51,52)53)40(48)44(42(45)50)63-66(54,55)56/h17-20,37,40-45,48-50H,3-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b19-17-,20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1 |
| InChIKey | InChI | 1.06 | NCQJPYRCYOFNGI-BVBQJIMISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| SMILES | CACTVS | 3.385 | CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC |
