PRD_900013
Summary
| Name: | SUCROSE OCTASULFATE |
| Formula: | C12 H22 O35 S8 |
| Fomular weight: | 982.802 |
| Component type: | saccharide |
| Polymer sequences: | GU4, YYJ |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | branched |
| Description: | oligosaccharide with reducing-end-to-reducing-end glycosidic bond |
| Program | Version | Name |
| ACDLabs | 10.04 | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranosyl 2,3,4,6-tetra-O-sulfo-alpha-D-glucopyranoside |
| OpenEye OEToolkits | 1.5.0 | [(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-4,5-disulfooxy-6-(sulfooxymeth yl)oxan-3-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)OC1C(OC(COS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O)OC2(OC(C(OS(=O)(=O)O)C2OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[S](=O)(=O)OC[C@H]1O[C@H](O[C@]2(CO[S](O)(=O)=O)O[C@H](CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]2O[S](O)(=O)=O)[C@H]( O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@@H]1O[S](O)(=O)=O |
| SMILES | CACTVS | 3.341 | O[S](=O)(=O)OC[CH]1O[CH](O[C]2(CO[S](O)(=O)=O)O[CH](CO[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]2O[S](O)(=O)=O)[CH](O[S](O)(= O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS( =O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C(C(C(C(O1)OC2(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O )(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20 )21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,2 3,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | WEPNHBQBLCNOBB-UGDNZRGBSA-N |
