PRD_002473

Agrocinopine A (beta-L-arabinopyranose form)

Created: 2023-05-18
Last modified:  2024-01-24

PRD_002473 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8CKE.

Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count13
Bond Count69
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameAgrocinopine A (beta-L-arabinopyranose form)
Systematic Name (OpenEye OEToolkits)[(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
FormulaC17 H31 O18 P
Molecular Weight554.391
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[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
SMILESOpenEye OEToolkits2.0.7C1C(C(C(C(O1)O)OP(=O)(O)OC2C(OC(C2O)(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O
Canonical SMILESCACTVS3.385 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
Canonical SMILESOpenEye OEToolkits2.0.7 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
InChIInChI1.06 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
InChIKeyInChI1.06 BUKOQCAFSQWRGX-OWOBWKAYSA-N