CTS
Summary
| Name: | CASTANOSPERMINE |
| Synonyms: | (1S,6S,7R,8R,8AR)-1,6,7,8-TETRAHYDROXYINDOLIZIDINE |
| Formula: | C8 H15 N O4 |
| Formal charge: | 0 |
| Formula weight: | 189.209 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol |
| OpenEye OEToolkits | 1.5.0 | (1S,4S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC1CCN2C1C(O)C(O)C(O)C2 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12 |
| SMILES | CACTVS | 3.341 | O[CH]1CCN2C[CH](O)[CH](O)[CH](O)[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1C[N@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1CN2CC(C(C(C2C1O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | JDVVGAQPNNXQDW-TVNFTVLESA-N |
