PRD_900039

trehalose-6-phosphate

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

PRD_900039 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5K44.

Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count10
Bond Count51
Aromatic Bond Count0

Chemical Component Summary

Nametrehalose-6-phosphate
Systematic Name (OpenEye OEToolkits)[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl ]methyl dihydrogen phosphate
FormulaC12 H23 O14 P
Molecular Weight422.276
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OCC2OC(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C2O
SMILESCACTVS3.385OC[CH]1O[CH](O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.7.6C(C1C(C(C(C(O1)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O)O)O)O)O
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits1.7.6 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)COP(=O)(O)O)O)O)O)O)O)O)O
InChIInChI1.03 InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,2 1,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKeyInChI1.03 LABSPYBHMPDTEL-LIZSDCNHSA-N

Drug Info: DrugBank

DrugBank IDDB02430 
NameTrehalose-6-Phosphate
Groups experimental
SynonymsTrehalose-6-Phosphate
Categories
  • Carbohydrates
  • Compounds used in a research, industrial, or household setting
  • Disaccharides
  • Enzyme Inhibitors
  • Glucans
CAS number4484-88-2

Drug Targets

NameTarget SequencePharmacological ActionActions
HTH-type transcriptional regulator TreRMQNRLTIKDIARLSGVGKSTVSRVLNNESGVSQLTRERVEAVMNQHGFSP...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 122336
ChEBI CHEBI:18283