PRD_002473
Summary
Name: | Agrocinopine A (beta-L-arabinopyranose form) |
Formula: | C17 H31 O18 P |
Fomular weight: | 554.391 |
Component type: | saccharide |
Polymer sequences: | GLC, FRU |
Non-polymer components: | |
BIRD class: | Nutrient |
Represented as: | branched |
Compound Details: | A member of the class of agrocinopines that consists of sucrose and L-arabinose units joined via a phosphodiester linkage between position 4F of sucrose and position 2 of arabinose. |
Description: | phosphodiester of sucrose and L-arabinose |
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{S},5~{S})-2,5-bis(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxolan-3-yl] [(2~{S},3~{R},4~{S},5~{S})-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | 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 | 1.06 | BUKOQCAFSQWRGX-OWOBWKAYSA-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 | 2.0.7 | 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 | 2.0.7 | 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 |