4MY
Summary
| Name: | Myo inositol 3,4,5,6 tetrakisphosphate |
| Formula: | C6 H16 O18 P4 |
| Formal charge: | 0 |
| Formula weight: | 500.075 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R,3R,4S,5R,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)] |
| OpenEye OEToolkits | 1.7.6 | [(1S,2R,3S,4S,5R,6R)-2,3-bis(oxidanyl)-4,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1 |
| InChIKey | InChI | 1.03 | MRVYFOANPDTYBY-UZAAGFTCSA-N |
| SMILES | ACDLabs | 12.01 | O=P(OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H]1[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O |
