PRD_900117

4beta-beta-xylotriose

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

PRD_900117 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4PVI.

Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count12
Bond Count56
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Name4beta-beta-xylotriose
Systematic Name (OpenEye OEToolkits)(2~{S},3~{R},4~{S},5~{R})-2-[(3~{R},4~{R},5~{R},6~{S})-4,5-bis(oxidanyl)-6-[(3~{R},4~{R},5~{R},6~{R})-4,5,6-tris(oxidan yl)oxan-3-yl]oxy-oxan-3-yl]oxyoxane-3,4,5-triol
FormulaC15 H26 O13
Molecular Weight414.359
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1C(O)C(C(C(O1)OC3COC(OC2C(C(C(OC2)O)O)O)C(C3O)O)O)O
SMILESCACTVS3.385O[CH]1CO[CH](O[CH]2CO[CH](O[CH]3CO[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7C1C(C(C(C(O1)OC2COC(C(C2O)O)OC3COC(C(C3O)O)O)O)O)O
Canonical SMILESCACTVS3.385 O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O)O)O)O
InChIInChI1.03 InChI=1S/C15H26O13/c16-4-1-25-14(11(21)7(4)17)28-6-3-26-15(12(22)9(6)19)27-5-2-24-13(23)10(20)8(5)18/h4-23H,1-3H2/t4-,5 -,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+/m1/s1
InChIKeyInChI1.03 JCSJTDYCNQHPRJ-MMDFAQQLSA-N

Related Resource References

Resource NameReference
PubChem 5289598
ChEBI CHEBI:62797