IBS
Summary
| Name: | L-ALPHA-GLYCEROPHOSPHO-D-MYO-INOSITOL-4,5-BIS-PHOSPHATE |
| Formula: | C9 H19 O17 P3 |
| Formal charge: | 0 |
| Formula weight: | 492.158 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-{[(S)-hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}cyclohexane-1,2-diyl bis[dihydrogen (phosphate)] |
| OpenEye OEToolkits | 1.5.0 | (3-hydroxy-2-oxo-propyl) [(2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OC1C(O)C(O)C(OP(=O)(O)OCC(=O)CO)C(O)C1OP(=O)(O)O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OCC(=O)CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O |
| SMILES | CACTVS | 3.341 | OCC(=O)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(C(=O)CO[P@](=O)(O)OC1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C(=O)COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t4-,5+,6+,7?,8-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | JBQPYAMQMBKZDT-WKBARDANSA-N |
