PRD_900072

beta-cellooctaose

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

PRD_900072 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2EQD.

Chemical Details

Formal Charge0
Atom Count171
Chiral Atom Count40
Bond Count178
Aromatic Bond Count0
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Chemical Component Summary

Namebeta-cellooctaose
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~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydrox ymethyl)-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-4,5-bis(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxa n-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
FormulaC48 H82 O41
Molecular Weight1,315.14
TypeSACCHARIDE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC1C(OC(C(C1O)O)CO)OC2C(C(O)C(OC2CO)OC3C(C(C(OC3CO)OC4C(C(O)C(OC4CO)OC5C(O)C(O)C(OC5CO)OC6C(C(O)C(OC6CO)OC7C(OC(C(C7O)O )OC8C(OC(C(C8O)O)O)CO)CO)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[CH]5CO)O[CH]6[CH](O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH]8[CH](O)[CH](O)[C H](O)O[CH]8CO)[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)OC7C(OC(C(C7O)O)OC8C(OC( C(C8O)O)O)CO)CO)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[C@@H]6CO)O[C@H]7[C@H]( O)[C@@H](O)[C@@H](O[C@@H]7CO)O[C@H]8[C@H](O)[C@@H](O)[C@H](O)O[C@@H]8CO)[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[C@@H]7[C@ H](O[C@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O)O
InChIInChI1.03 InChI=1S/C48H82O41/c49-1-9-17(57)18(58)27(67)42(76-9)84-35-11(3-51)78-44(29(69)20(35)60)86-37-13(5-53)80-46(31(71)22(37 )62)88-39-15(7-55)82-48(33(73)24(39)64)89-40-16(8-56)81-47(32(72)25(40)65)87-38-14(6-54)79-45(30(70)23(38)63)85-36-12(4- 52)77-43(28(68)21(36)61)83-34-10(2-50)75-41(74)26(66)19(34)59/h9-74H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,2 0-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+/m1/s1
InChIKeyInChI1.03 RUJILUJOOCOSRO-UNLXIWHUSA-N

Related Resource References

Resource NameReference
PubChem 11815216