PRD_900023

alpha-cellobiose

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

PRD_900023 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5GM9.

Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count10
Bond Count46
Aromatic Bond Count0

Chemical Component Summary

Namealpha-cellobiose
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)-4,5,6-tris(oxida nyl)oxan-3-yl]oxy-oxane-3,4,5-triol
FormulaC12 H22 O11
Molecular Weight342.296
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C2(OC1C(C(C(O)OC1CO)O)O)C(O)C(O)C(O)C(O2)CO
SMILESCACTVS3.385OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)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)O[C@@H]2CO)[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)CO)O)O)O)O
InChIInChI1.03 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9- ,10-,11+,12+/m1/s1
InChIKeyInChI1.03 GUBGYTABKSRVRQ-MFRLZQSSSA-N

Related Resource References

Resource NameReference
PubChem 441014
ChEMBL CHEMBL1614877
ChEBI CHEBI:28676
CCDC/CSD MOVGIN