PRD_900045
Summary
| Name: | N-OCTANOYLSUCROSE |
| Formula: | C20 H36 O12 |
| Fomular weight: | 468.493 |
| Component type: | saccharide |
| Polymer sequences: | GLC, TRV |
| 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 | 6-O-octanoyl-beta-D-fructofuranosyl alpha-D-glucopyranoside |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{S},5~{S})-5-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)o xan-2-yl]oxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl octanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(C(O)C(O)C(CO)O1)O)OC2(CO)C(O)C(O)C(COC(=O)CCCCCCC)O2 |
| InChI | InChI | 1.03 | InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/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 | AWSYOWHJNGZJGU-OASARBKBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CCCCCCCC(=O)OC[CH]1O[C](CO)(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCC(=O)OCC1C(C(C(O1)(CO)OC2C(C(C(C(O2)CO)O)O)O)O)O |
