PRD_900063

levantriose

Created: 2020-05-08
Last modified:  2020-07-29

PRD_900063 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4FFI.

Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count12
Bond Count68
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Namelevantriose
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{S},5~{R})-5-[[(2~{R},3~{S},4~{S},5~{R})-5-[[(2~{R},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-3,4-bis(ox idanyl)oxolan-2-yl]oxymethyl]-2-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-2-(hydroxymethyl)oxolane-2,3,4-t riol
FormulaC18 H32 O16
Molecular Weight504.437
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OCC1OC(C(C1O)O)(OCC2C(C(C(O2)(CO)OCC3OC(CO)(O)C(C3O)O)O)O)CO
SMILESCACTVS3.385OC[CH]1O[C](CO)(OC[CH]2O[C](CO)(OC[CH]3O[C](O)(CO)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7C(C1C(C(C(O1)(CO)OCC2C(C(C(O2)(CO)OCC3C(C(C(O3)(CO)O)O)O)O)O)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC[C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O)O)O)O)O)O)O)O
InChIInChI1.03 InChI=1S/C18H32O16/c19-1-7-10(23)14(27)17(5-21,33-7)31-3-9-12(25)15(28)18(6-22,34-9)30-2-8-11(24)13(26)16(29,4-20)32-8/ h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1
InChIKeyInChI1.03 ZFTFOHBYVDOAMH-XNOIKFDKSA-N

Related Resource References

Resource NameReference
PubChem 440946
ChEBI CHEBI:16703, CHEBI:28796