1DS
Summary
| Name: | 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside |
| Formula: | C22 H40 O12 |
| Formal charge: | 0 |
| Formula weight: | 496.546 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside |
| OpenEye OEToolkits | 1.7.6 | [(2S,3S,4R,5R)-5-(hydroxymethyl)-2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl decanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OCC2(OC1OC(CO)C(O)C(O)C1O)OC(C(O)C2O)CO)CCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-12-22(20(30)17(27)14(11-24)33-22)34-21-19(29)18(28)16(26)13(10-23)32-21/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17+,18-,19-,20+,21+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | DSDLUVQAJPJFTK-AJFJJNJGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCC(=O)OC[C@]1(O[C@H](CO)[C@H](O)[C@@H]1O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.370 | CCCCCCCCCC(=O)OC[C]1(O[CH](CO)[CH](O)[CH]1O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCC(=O)OC[C@@]1([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCC(=O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O |
