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CHEBI:138527 - D-myo-Ins(1,4,5)P3 hexakis(butyryloxymethyl) ester

ChEBI IDCHEBI:138527
ChEBI NameD-myo-Ins(1,4,5)P3 hexakis(butyryloxymethyl) ester
Stars
ASCII NameD-myo-Ins(1,4,5)P3 hexakis(butyryloxymethyl) ester
DefinitionA phosphatidylinositol trisphosphate that is 1D-myo-inositol 1,4,5-trisphosphate in which all all six phosphate hydrogens have been replaced by butyryloxymethyl groups. It is a cell-permeant analogue of inositol 1,4,5-trisphosphate and an agonist of the inositol 1,4,5-trisphosphate receptor.
Last Modified20 November 2017
Submittersabrina, zfin
DownloadsMolfile
FormulaC36H63O27P3
Net Charge0
Average Mass1020.795
Monoisotopic Mass1020.27696
SMILESCCCC(=O)OCOP(=O)(OCOC(=O)CCC)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)[C@H](OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)[C@H]1O
InChIInChI=1S/C36H63O27P3/c1-7-13-25(37)49-19-55-64(46,56-20-50-26(38)14-8-2)61-34-31(43)32(44)35(62-65(47,57-21-51-27(39)15-9-3)58-22-52-28(40)16-10-4)36(33(34)45)63-66(48,59-23-53-29(41)17-11-5)60-24-54-30(42)18-12-6/h31-36,43-45H,7-24H2,1-6H3/t31-,32+,33+,34-,35-,36-/m1/s1
InChIKeyPVEVFIAVCISJSO-FOJCDXFYSA-N
Roles Classification
Biological Role:
IP3 receptor agonist  An agonist that activates IP3 receptors.
ChEBI Ontology
Outgoing Relation(s)
D-myo-Ins(1,4,5)P3 hexakis(butyryloxymethyl) ester (CHEBI:138527) has functional parent 1D-myo-inositol 1,4,5-trisphosphate (CHEBI:16595)
D-myo-Ins(1,4,5)P3 hexakis(butyryloxymethyl) ester (CHEBI:138527) has role IP3 receptor agonist (CHEBI:139109)
D-myo-Ins(1,4,5)P3 hexakis(butyryloxymethyl) ester (CHEBI:138527) is a phosphatidylinositol trisphosphate (CHEBI:60169)
IUPAC Names 
[(1R,2R,3S,4R,5R,6S)-3,5,6-trihydroxycyclohexane-1,2,4-triyl]tris[oxyphosphorylbis(oxymethylene)] hexabutyrate
[(1R,2R,3S,4R,5R,6S)-3,5,6-trihydroxycyclohexane-1,2,4-triyl]tris[oxyphosphorylbis(oxymethylene)] hexabutanoate
Synonyms  Source
IP3/BMChEBI
(−)-1D-myo-inositol 1,4,5-triphosphate hexakis(butyryloxymethyl) esterChEBI
D-myo-Ins(1,4,5)P3 hexakis(butanoyloxymethyl) esterChEBI
Registry NumbersSources
Reaxys:10757630Reaxys
CAS:209479-81-2SUBMITTER
Citations