P2I
Summary
| Name: | 1,2-DIACETOYL-SN-GLYCERO-3-PHOSPHOINOSITOL |
| Formula: | C13 H22 O13 P |
| Formal charge: | -1 |
| Formula weight: | 417.28 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2,3-bis(acetyloxy)propyl (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate |
| OpenEye OEToolkits | 1.5.0 | [(2S)-2,3-diacetyloxypropyl] [(2S,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)C)COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=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(C)=O |
| SMILES | CACTVS | 3.341 | CC(=O)OC[CH](CO[P]([O-])(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=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)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C13H23O13P/c1-5(14)23-3-7(25-6(2)15)4-24-27(21,22)26-13-11(19)9(17)8(16)10(18)12(13)20/h7-13,16-20H,3-4H2,1-2H3,(H,21,22)/p-1/t7-,8-,9-,10+,11+,12-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | WCCWBLFRGXINLH-IKRGOOTDSA-M |
