PRD_900089
Summary
| Name: | 3-N-OCTANOYLSUCROSE |
| Formula: | C20 H36 O12 |
| Fomular weight: | 468.493 |
| Component type: | saccharide |
| Polymer sequences: | TU4, 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 3-O-octanoyl-alpha-D-glucopyranoside |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-6 -(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl] octanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CCCCCCC)(OC1C(C(OC(C1O)CO)OC2(CO)C(O)C(C(CO)O2)O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12 ,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | NMVDZWILYFXVBZ-PQJCEUABSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CCCCCCCC(=O)O[CH]1[CH](O)[CH](CO)O[CH](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)OC1C(C(OC(C1O)OC2(C(C(C(O2)CO)O)O)CO)CO)O |
