PRD_900093
Summary
| Name: | alpha-D-glucopyranosyl 6-O-decanoyl-alpha-D-glucopyranoside |
| Formula: | C22 H40 O12 |
| Fomular weight: | 496.546 |
| Component type: | saccharide |
| Polymer sequences: | U2D, GLC |
| 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 | alpha-D-glucopyranosyl 6-O-decanoyl-alpha-D-glucopyranoside |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy -3,4,5-tris(oxidanyl)oxan-2-yl]methyl decanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(C(O)C(C(O1)COC(CCCCCCCCC)=O)O)O)OC2C(C(C(C(CO)O2)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-14(24)31-11-13-16(26)18(28)20(30)22(33-13)34-21-19(29)17(27)15(25)12(10-23)32-21/ h12-13,15-23,25-30H,2-11H2,1H3/t12-,13-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | NWUMPUQFMKERLR-KWOKUELKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCC(=O)OC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O |
