In-Silico Structure Database (LMISSD)
Common Name
PIP2[3',4'](17:1(9Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
LM ID
LMGP08019A2S
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1004.442849
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol bisphosphates [GP08]
Diacylglycerophosphoinositol bisphosphates [GP0801]
String Representations
InChiKey (Click to copy)
PGAJMQHJDNFKLO-QJSPYEGYSA-N
InChi (Click to copy)
InChI=1S/C44H79O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)60-36(34-58-37(45)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-59-66(56,57)63-42-39(47)40(48)43(61-64(50,51)52)44(41(42)49)62-65(53,54)55/h11,13,16-19,23,25,36,39-44,47-49H,3-10,12,14-15,20-22,24,26-35H2,1-2H3,(H,56,57)(H2,50,51,52)(H2,53,54,55)/b13-11-,18-16-,19-17-,25-23-/t36-,39?,40?,41?,42+,43?,44+/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O)C(O)C1O)COC(CCCCCCC/C=C\CCCCCCC)=O