PRD_900020

beta-cellohexaose

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

PRD_900020 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6BSW.

Chemical Details

Formal Charge0
Atom Count129
Chiral Atom Count30
Bond Count134
Aromatic Bond Count0
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Chemical Component Summary

Namebeta-cellohexaose
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~ {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(ox idanyl)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
FormulaC36 H62 O31
Molecular Weight990.859
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(C(O)C(O)C(C(O1)CO)OC2OC(C(C(C2O)O)OC3C(O)C(C(C(O3)CO)OC4OC(C(C(C4O)O)OC6OC(C(OC5C(O)C(C(C(CO)O5)O)O)C(C6O)O)CO)CO)O) CO)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[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O)O[CH]6CO)[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)OC6C(OC(C(C6O)O)O)CO)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[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6CO)[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[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)CO) CO)CO)O)O)O)O
InChIInChI1.03 InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29) 48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6 H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+ /m1/s1
InChIKeyInChI1.03 OCIBBXPLUVYKCH-FYTDUCIRSA-N

Related Resource References

Resource NameReference
PubChem 440948