Obsolete: TCB
Summary
| Name: | THIOCELLOBIOSE |
| Formula: | C12 H22 O10 S |
| Formal charge: | 0 |
| Formula weight: | 358.362 Da |
| Component type: | saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-S-beta-D-glucopyranosyl-4-thio-beta-D-glucopyranose |
| OpenEye OEToolkits | 1.5.0 | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]sulfanyl-oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | S(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@@H](S[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | OC[CH]1O[CH](S[CH]2[CH](CO)O[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)O)CO)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H22O10S/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | VDQIIPZYLPYPNM-QRZGKKJRSA-N |
