PRD_900006

trehalose

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

PRD_900006 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4KZV.

Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count10
Bond Count46
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

Nametrehalose
Systematic Name (OpenEye OEToolkits)(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-3,4,5-trio l
FormulaC12 H22 O11
Molecular Weight342.296
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O2C(OC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)C2CO
SMILESCACTVS3.341OC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.5.0C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Canonical SMILESCACTVS3.341 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.5.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
InChIInChI1.03 InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9- ,10-,11-,12-/m1/s1
InChIKeyInChI1.03 HDTRYLNUVZCQOY-LIZSDCNHSA-N

Drug Info: DrugBank

DrugBank IDDB12310 
NameTrehalose
Groups investigational
DescriptionCabaletta has been used in trials studying the treatment of Oculopharyngeal Muscular Dystrophy.
Synonyms
  • Trehalose
  • Cabaletta
Categories
  • Carbohydrates
  • Compounds used in a research, industrial, or household setting
  • Disaccharides
  • Glucans
  • Oligosaccharides
CAS number99-20-7

Related Resource References

Resource NameReference
PubChem 7427
ChEMBL CHEMBL1236395
ChEBI CHEBI:140775, CHEBI:16551
CCDC/CSD TREHAL12, TREHAL11, TRECAB, TREHAL14, TREHAL13, TREHAL01, DEKYEX, TREHAL10, TREHAL02, TREHAL03, DEKYEX01, TREHAL16