PRD_002506

Agrocinopine C-like (D-glucos-2-yl sucros-4-yl phosphate; alpha-D-glucose form)

Created: 2023-12-03
Last modified:  2024-01-24

PRD_002506 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8CH3.

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count14
Bond Count73
Aromatic Bond Count0
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Chemical Component Summary

NameAgrocinopine C-like (D-glucos-2-yl sucros-4-yl phosphate; alpha-D-glucose form)
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[(2~{S},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl] [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate
FormulaC18 H33 O19 P
Molecular Weight584.417
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1O[CH](O)[CH](O[P](O)(=O)O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[C]3(CO)O[CH](CO)[CH](O)[CH]3O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7C(C1C(C(C(C(O1)O)OP(=O)(O)OC2C(OC(C(C2O)O)OC3(C(C(C(O3)CO)O)O)CO)CO)O)O)O
Canonical SMILESCACTVS3.385 OC[C@@H]1O[C@@H](O)[C@H](O[P](O)(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OP(=O)(O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)CO)O)O)O