PRD_002459
Summary
| Name: | dodecyl 6-O-alpha-D-galactopyranosyl-beta-D-glucopyranoside |
| Synonyms: | DDMB dodecyl melibioside |
| Formula: | C24 H46 O11 |
| Formal charge: | 0 |
| Fomular weight: | 510.615 |
| Component type: | saccharide |
| Polymer sequences: | XKJ, GLA |
| Non-polymer components: | |
| BIRD class: | Protein binding |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 12.01 | dodecyl 6-O-alpha-D-galactopyranosyl-beta-D-glucopyranoside |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-dodecoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(OC1C(C(C(C(CO)O1)O)O)O)C2C(C(O)C(C(O2)OCCCCCCCCCCCC)O)O |
| InChI | InChI | 1.03 | InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(30)20(29)18(27)16(35-23)14-33-24-22(31)19(28)17(26)15(13-25)34-24/h15-31H,2-14H2,1H3/t15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | HBVAWIPMNSJELA-RWNQQKCBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCO[C@@H]1O[C@H](CO[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 | CCCCCCCCCCCCO[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[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 | CCCCCCCCCCCCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O |
