Obsolete: FCT
Summary
Name: | DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE |
Formula: | C18 H31 F O15 |
Formal charge: | 0 |
Formula weight: | 506.428 Da |
Component type: | saccharide |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)-2-deoxy-2-fluoro-alpha-D-glucopyranose |
OpenEye OEToolkits | 1.5.0 | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6S)-5-fluoro-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | FC3C(O)C(OC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(OC3O)CO |
SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](F)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]1O |
SMILES | CACTVS | 3.341 | OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](F)[CH](O)O[CH]3CO)[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)O[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)F)O)CO)CO)O)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)F)O)CO)CO)O)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C18H31FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1 |
InChIKey | InChI | 1.03 | BZNXZJAUEMJQJB-QSCMNUSVSA-N |