PRD_900087
Summary
| Name: | (1S)-1,5-anhydro-4-O-alpha-D-glucopyranosyl-1-(phosphonomethyl)-D-glucitol |
| Formula: | C13 H25 O13 P |
| Fomular weight: | 420.304 |
| Component type: | saccharide |
| Polymer sequences: | GPM, GLC |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | branched |
| Description: | oligosaccharide |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxid anyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methylphosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H25O13P/c14-1-4-7(16)9(18)11(20)13(25-4)26-12-5(2-15)24-6(3-27(21,22)23)8(17)10(12)19/h4-20H,1-3H2,(H2,21,22,23)/t4-,5-,6-,7-,8+,9+,10-,11-,12-,13-/m1/s1 |
| InChIKey | InChI | 1.06 | LIGBAXRYIYXSON-NVYKSAHZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](C[P](O)(O)=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](C[P](O)(O)=O)O[CH]2CO)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)CP(=O)(O)O)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)CP(=O)(O)O)CO)O)O)O)O |
