PRD_900059
Summary
| Name: | [(2R,3S,4S,5S)-2,5-bis(hydroxymethyl)-5-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidany l-oxolan-3-yl] [(2R,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate |
| Formula: | C17 H31 O18 P |
| Fomular weight: | 554.391 |
| Component type: | saccharide |
| Polymer sequences: | 4GL, TT7, ARA |
| Non-polymer components: | |
| BIRD class: | Nutrient |
| Represented as: | branched |
| Description: | oligosaccharide with Phosphate connecting between monosaccharides |
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyr an-2-yl]oxy}tetrahydrofuran-3-yl (2R,3R,4S,5S)-2,4,5-trihydroxytetrahydro-2H-pyran-3-yl hydrogen (R)-phosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4S,5S)-2,5-bis(hydroxymethyl)-5-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidany l-oxolan-3-yl] [(2R,3R,4S,5S)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(OC1C(O)C(O)COC1O)(OC3C(OC(OC2OC(CO)C(O)C(O)C2O)(CO)C3O)CO)O |
| InChI | InChI | 1.03 | InChI=1S/C17H31O18P/c18-1-6-9(23)10(24)11(25)16(31-6)33-17(4-20)14(26)12(7(2-19)32-17)34-36(28,29)35-13-8(22)5(21)3-30- 15(13)27/h5-16,18-27H,1-4H2,(H,28,29)/t5-,6+,7+,8-,9-,10+,11+,12+,13+,14-,15+,16+,17-/m0/s1 |
| InChIKey | InChI | 1.03 | BUKOQCAFSQWRGX-FSCBZTLPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O[P](O)(=O)O[C@H]3[C@H](O)OC[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O[P](O)(=O)O[CH]3[CH](O)OC[CH](O)[CH]3O)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O )O)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C(C(C(C(O1)O)OP(=O)(O)OC2C(OC(C2O)(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O |
