Obsolete: 0TS
Summary
| Name: | beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyrano syl-(1->4)-1-thio-beta-D-glucopyranose |
| Synonyms: | hemithiocellodextrin |
| Formula: | C30 H52 O23 S3 |
| Formal charge: | 0 |
| Formula weight: | 876.915 Da |
| Component type: | saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-4-thio-beta-D-glucopyranosyl-(1->4)-1-thio-beta-D-glucopyranose |
| OpenEye OEToolkits | 1.7.6 | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-sulfanyl-oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]sulfanyl-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]sulfanyl-oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | S(C2C(OC(OC1C(O)C(O)C(S)OC1CO)C(O)C2O)CO)C5OC(C(OC4OC(CO)C(SC3OC(CO)C(O)C(O)C3O)C(O)C4O)C(O)C5O)CO |
| InChI | InChI | 1.03 | InChI=1S/C30H52O23S3/c31-1-6-11(36)12(37)20(45)29(50-6)55-24-9(4-34)48-27(18(43)15(24)40)53-23-8(3-33)51-30(21(46)14(23)39)56-25-10(5-35)47-26(17(42)16(25)41)52-22-7(2-32)49-28(54)19(44)13(22)38/h6-46,54H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+/m1/s1 |
| InChIKey | InChI | 1.03 | HQMKYAZGNUQLJB-QOFZSDLLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@@H](S[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)S[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](S)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH](S[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)S[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](S)O[CH]5CO)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | 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[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)S[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)S)CO)CO)CO)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C1C(C(C(C(O1)SC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)SC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)S)CO)CO)CO)CO)O)O)O)O |
