IHS
Summary
| Name: | D-MYO-INOSITOL-HEXASULPHATE |
| Formula: | C6 H12 O24 S6 |
| Formal charge: | 0 |
| Formula weight: | 660.535 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(hydrogen sulfate) |
| OpenEye OEToolkits | 1.6.1 | (2,3,4,5,6-pentasulfooxycyclohexyl) hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O |
| SMILES_CANONICAL | CACTVS | 3.352 | O[S](=O)(=O)O[C@@H]1[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O |
| SMILES | CACTVS | 3.352 | O[S](=O)(=O)O[CH]1[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1-,2-,3-,4+,5-,6- |
| InChIKey | InChI | 1.03 | NBTMNFYXJYCQHQ-GPIVLXJGSA-N |
