I3S
Summary
| Name: | (1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL |
| Formula: | C6 H15 O15 P3 |
| Formal charge: | 0 |
| Formula weight: | 420.096 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,2S,3S,4S,5R,6R)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris[dihydrogen (phosphate)] |
| OpenEye OEToolkits | 1.5.0 | [(1S,2S,3S,4R,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1 |
| InChIKey | InChI | 1.03 | MMWCIQZXVOZEGG-MLQGYMEPSA-N |
