PRD_900016

beta-cellopentaose

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

PRD_900016 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3PL3.

Chemical Details

Formal Charge0
Atom Count108
Chiral Atom Count25
Bond Count112
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Namebeta-cellopentaose
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S}, 4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~ {R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-4 ,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
FormulaC30 H52 O26
Molecular Weight828.718
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OC1C(OC(C(C1O)O)CO)OC2C(CO)OC(C(C2O)O)OC3C(C(C(OC3CO)OC4C(C(O)C(OC4CO)OC5C(C(C(O)OC5CO)O)O)O)O)O
SMILESCACTVS3.385OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH ]5[CH](O)[CH](O)[CH](O)O[CH]5CO)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)CO)CO)O)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@ H](O)[C@@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)[C@H](O)[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[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@ H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O)O)O
InChIInChI1.03 InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25) 41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-, 15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1
InChIKeyInChI1.03 FTNIPWXXIGNQQF-FFFJRYSISA-N

Related Resource References

Resource NameReference
PubChem 440949
ChEBI CHEBI:49536