PRD_900091
Summary
| Name: | trehalose mono-butyrate |
| Formula: | C16 H28 O12 |
| Fomular weight: | 412.386 |
| Component type: | saccharide |
| Polymer sequences: | GLC, U8V |
| 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-butanoyl-alpha-D-glucopyranosyl alpha-D-glucopyranoside |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl ]methyl butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(OC1C(C(O)C(O)C(COC(=O)CCC)O1)O)C(O)C(C(C(O2)CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H28O12/c1-2-3-8(18)25-5-7-10(20)12(22)14(24)16(27-7)28-15-13(23)11(21)9(19)6(4-17)26-15/h6-7,9-17,19-24H,2- 5H2,1H3/t6-,7-,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | ABZAHDFZCAECDK-IIICIJGYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC(=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 | CCCC(=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 | 1.9.2 | CCCC(=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 | 1.9.2 | CCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O |
