PRD_900098
Summary
| Name: | methyl 6-S-beta-D-glucopyranosyl-6-thio-beta-D-glucopyranoside |
| Formula: | C13 H24 O10 S |
| Fomular weight: | 372.389 |
| Component type: | saccharide |
| Polymer sequences: | U1Y, BGC |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | branched |
| Description: | oligosaccharide with S-glycosidic bond between monosaccharides |
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 6-S-beta-D-glucopyranosyl-6-thio-beta-D-glucopyranoside |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-methoxy-3,4,5-tris(oxidanyl)oxa n-2-yl]methylsulfanyl]oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(OC(C(O)C(C1O)O)SCC2OC(C(C(C2O)O)O)OC)CO |
| InChI | InChI | 1.03 | InChI=1S/C13H24O10S/c1-21-12-10(19)8(17)7(16)5(22-12)3-24-13-11(20)9(18)6(15)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7- ,8+,9+,10-,11-,12-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | WUUCBSYQRSZRQS-VHGSIDFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1O[C@H](CS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | CO[CH]1O[CH](CS[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC1C(C(C(C(O1)CSC2C(C(C(C(O2)CO)O)O)O)O)O)O |
