PIF
Summary
| Name: | (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate |
| Synonyms: | L-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4-PHOSPHATE D(+)SN1,2DI-O-OCTANOYLGLYCERYL |
| Formula: | C25 H48 O16 P2 |
| Formal charge: | 0 |
| Formula weight: | 666.587 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate |
| OpenEye OEToolkits | 1.7.0 | [(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-2-octanoyloxy-propyl] octanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)CCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCC(=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)CCCCCCC |
| SMILES | CACTVS | 3.370 | CCCCCCCC(=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)CCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20-,21+,22-,23-,24+,25+/m1/s1 |
| InChIKey | InChI | 1.03 | SNIQYSSXZJPPEL-LKTRINTESA-N |
