In-Silico Structure Database (LMISSD)
Common Name
PIP2[3',4'](20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z))
Systematic Name
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
LM ID
LMGP08019DHU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1014.427199
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol bisphosphates [GP08]
Diacylglycerophosphoinositol bisphosphates [GP0801]
String Representations
InChiKey (Click to copy)
TVDYDBZFZBUIOZ-FQADNKSRSA-N
InChi (Click to copy)
InChI=1S/C45H77O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h5,7,11,13-14,16-18,20,22,25,27,37,40-45,48-50H,3-4,6,8-10,12,15,19,21,23-24,26,28-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b7-5-,13-11-,16-14-,18-17-,22-20-,27-25-/t37-,40?,41?,42?,43+,44?,45+/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O)C(O)C1O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O