PRD_900014

alpha-cellotriose

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

PRD_900014 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4W7W.

Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count15
Bond Count68
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Namealpha-cellotriose
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)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
FormulaC18 H32 O16
Molecular Weight504.437
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(C(C(O)C(C(O1)CO)O)O)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)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)O[CH]3CO)[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)O)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)O[C@@H]3CO)[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)CO )CO)O)O)O)O
InChIInChI1.03 InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)2 4/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1
InChIKeyInChI1.03 FYGDTMLNYKFZSV-RZDZXANRSA-N

Related Resource References

Resource NameReference
PubChem 21572948