Obsolete: DQR
Summary
| Name: | beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside |
| Synonyms: | 1-KESTOSE |
| Formula: | C18 H32 O16 |
| Formal charge: | 0 |
| Formula weight: | 504.437 Da |
| Component type: | saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | beta-D-fructofuranosyl-(2->1)-beta-D-fructofuranosyl alpha-D-glucopyranoside |
| OpenEye OEToolkits | 1.7.2 | (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CO)COC3(OC(CO)C(O)C3O)CO |
| InChI | InChI | 1.03 | InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 |
| InChIKey | InChI | 1.03 | VAWYEUIPHLMNNF-OESPXIITSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@H]1O[C@H](O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.370 | OC[CH]1O[CH](O[C]2(CO[C]3(CO)O[CH](CO)[CH](O)[CH]3O)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)COC3(C(C(C(O3)CO)O)O)CO)O)O)O)O |
