PIE
Summary
| Name: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL |
| Formula: | C43 H80 O13 P |
| Formal charge: | -1 |
| Formula weight: | 836.061 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-3-(hexadecanoyloxy)-2-[(9E)-octadec-9-enoyloxy]propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate |
| OpenEye OEToolkits | 1.5.0 | [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxy-propyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C\CCCCCCCC |
| SMILES | CACTVS | 3.341 | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC\C=C\CCCCCCCC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41-,42-,43-/m1/s1 |
| InChIKey | InChI | 1.03 | PDLAMJKMOKWLAJ-OJERQSHOSA-M |
