PRD_900071
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,6-bis(oxidanyl)-4,5-disulfooxy-oxan-2-yl]methoxy ]-6-(hydroxymethyl)-3,5-disulfooxy-oxan-4-yl] hydrogen sulfate |
| Formula: | C12 H22 O26 S5 |
| Fomular weight: | 742.612 |
| Component type: | saccharide |
| Polymer sequences: | TWD, TWA |
| Non-polymer components: | |
| BIRD class: | Protein binding |
| Represented as: | branched |
| Description: | oligosaccharide |
| Program | Version | Name |
| ACDLabs | 12.01 | 2,3-di-O-sulfo-6-O-(2,3,4-tri-O-sulfo-beta-D-altropyranosyl)-alpha-L-glucopyranose |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,6-bis(oxidanyl)-4,5-disulfooxy-oxan-2-yl]methoxy ]-6-(hydroxymethyl)-3,5-disulfooxy-oxan-4-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C1OC(C(OS(O)(=O)=O)C(C1OS(O)(=O)=O)OS(=O)(=O)O)OCC2C(C(C(C(O2)O)OS(O)(=O)=O)OS(=O)(O)=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H22O26S5/c13-1-3-6(34-39(16,17)18)8(36-41(22,23)24)10(38-43(28,29)30)12(33-3)31-2-4-5(14)7(35-40(19,20)21)9 (11(15)32-4)37-42(25,26)27/h3-15H,1-2H2,(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)/t3-,4+,5+,6-,7-,8-, 9+,10+,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | SNMGREPYXWHBJB-FDEZJODUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]2O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)( =O)=O)[C@@H]1O[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](OC[CH]2O[CH](O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]2O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S ](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)O)OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS( =O)(=O)O)OS(=O)(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O |
