YYB
Summary
| Name: | 1,5-anhydro-3-O-methyl-2,6-di-O-sulfo-D-glucitol |
| Formula: | C7 H14 O11 S2 |
| Formal charge: | 0 |
| Formula weight: | 338.309 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,5-anhydro-3-O-methyl-2,6-di-O-sulfo-D-glucitol |
| OpenEye OEToolkits | 1.7.6 | [(3S,4S,5R,6R)-4-methoxy-5-oxidanyl-6-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)OCC1OCC(OS(=O)(=O)O)C(OC)C1O |
| InChI | InChI | 1.03 | InChI=1S/C7H14O11S2/c1-15-7-5(18-20(12,13)14)2-16-4(6(7)8)3-17-19(9,10)11/h4-8H,2-3H2,1H3,(H,9,10,11)(H,12,13,14)/t4-,5+,6-,7-/m1/s1 |
| InChIKey | InChI | 1.03 | DOMPCHKEFBEVFB-XZBKPIIZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]1[C@H](O)[C@@H](CO[S](O)(=O)=O)OC[C@@H]1O[S](O)(=O)=O |
| SMILES | CACTVS | 3.370 | CO[CH]1[CH](O)[CH](CO[S](O)(=O)=O)OC[CH]1O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CO[C@@H]1[C@H](CO[C@@H]([C@H]1O)COS(=O)(=O)O)OS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC1C(COC(C1O)COS(=O)(=O)O)OS(=O)(=O)O |
