GQ1
Summary
| Name: | 4-O-sulfo-alpha-D-glucopyranose |
| Synonyms: | 4-O-sulfo-alpha-D-glucose 4-O-sulfo-D-glucose; 4-O-sulfo-glucose |
| Formula: | C6 H12 O9 S |
| Formal charge: | 0 |
| Formula weight: | 260.219 Da |
| Component type: | D-saccharide, alpha linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-O-sulfo-alpha-D-glucopyranose |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl] hydrogen sulfate |
| GMML | 1.0 | DGlcp[4S]a |
| GMML | 1.0 | 4-sulfo-a-D-glucopyranose |
| PDB-CARE | 1.0 | a-D-Glcp4SO3 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)OC1C(OC(O)C(O)C1O)CO |
| InChI | InChI | 1.03 | InChI=1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1 |
| InChIKey | InChI | 1.03 | LOTQRUGOUKUSEY-UKFBFLRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)OS(=O)(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C1C(C(C(C(O1)O)O)O)OS(=O)(=O)O)O |
