B16
Summary
| Name: | 1,6-di-O-phosphono-beta-D-glucopyranose |
| Synonyms: | 1,6-di-O-phosphono-beta-D-glucose 1,6-di-O-phosphono-D-glucose; 1,6-di-O-phosphono-glucose |
| Formula: | C6 H14 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 340.116 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,6-di-O-phosphono-beta-D-glucopyranose |
| OpenEye OEToolkits | 1.7.6 | [(2S,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate |
| PDB-CARE | 1.0 | b-D-Glcp1PO36PO3 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC1OC(OP(=O)(O)O)C(O)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6+/m1/s1 |
| InChIKey | InChI | 1.03 | RWHOZGRAXYWRNX-DVKNGEFBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@@H](O[P](O)(O)=O)[C@@H]1O |
| SMILES | CACTVS | 3.370 | O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O[P](O)(O)=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O |
