PRD_900043
Summary
| Name: | BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-GLUCOPYRANOSIDE |
| Formula: | C20 H36 O12 |
| Fomular weight: | 468.493 |
| Component type: | saccharide |
| Polymer sequences: | TQY, FRU |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | branched |
| Description: | oligosaccharide with reducing-end-to-reducing-end glycosidic bond |
| Program | Version | Name |
| ACDLabs | 12.01 | beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3 ,4,5-tris(oxidanyl)oxan-2-yl]methyl octanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(CCCCCCC)OCC2C(C(C(C(OC1(C(C(C(CO)O1)O)O)CO)O2)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-14(24)16(26)17(27)19(30-12)32-20(10-22)18(28)15(25)11(8-21)31-20/h11-12 ,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | WSRKPJOHKUHAFB-OASARBKBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CCCCCCCC(=O)OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)OC[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)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O |
