In-Silico Structure Database (LMISSD)

Common Name
PIP2[3',4'](13:0/26:2(5Z,9Z))
Systematic Name
1-tridecanoyl-2-(5Z,9Z-hexacosadienoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
LM ID
LMGP08019AI4
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1064.536749
Formula
C48H91O19P3
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol bisphosphates [GP08]
Diacylglycerophosphoinositol bisphosphates [GP0801]

String Representations

InChiKey (Click to copy)
ACGXNAREYPATJU-QGKTZLNVSA-N
InChi (Click to copy)
InChI=1S/C48H91O19P3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42(50)64-40(38-62-41(49)36-34-32-30-28-14-12-10-8-6-4-2)39-63-70(60,61)67-46-43(51)44(52)47(65-68(54,55)56)48(45(46)53)66-69(57,58)59/h24-25,29,31,40,43-48,51-53H,3-23,26-28,30,32-39H2,1-2H3,(H,60,61)(H2,54,55,56)(H2,57,58,59)/b25-24-,31-29-/t40-,43?,44?,45?,46+,47?,48+/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O)C(O)C1O)COC(CCCCCCCCCCCC)=O

References

Other Databases