KTL
Summary
| Name: | (1S,2R,3R,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate |
| Formula: | C12 H24 O12 S2 |
| Formal charge: | 0 |
| Formula weight: | 424.442 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | [(2S,3S,4R,5R,6S)-1-[(1S,2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxy-heptan-3-yl] sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O[S]([O-])(=O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO |
| SMILES | CACTVS | 3.352 | OC[CH](O)[CH](O)[CH](O)[CH](O[S]([O-])(=O)=O)[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H]([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)OS(=O)(=O)[O-])O)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1C(C(C([S+]1CC(C(C(C(C(CO)O)O)O)OS(=O)(=O)[O-])O)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H24O12S2/c13-1-5(15)10(19)11(20)12(24-26(21,22)23)7(17)4-25-3-6(16)9(18)8(25)2-14/h5-20H,1-4H2/t5-,6+,7+,8+,9-,10+,11+,12+,25-/m0/s1 |
| InChIKey | InChI | 1.03 | OMKXVFDVAGCPBS-QTIKZJLFSA-N |
