In-Silico Structure Database (LMISSD)
Common Name
PIP[4'](22:2(13Z,16Z)/18:2(6Z,9Z))
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphoinositol-4-phosphate
LM ID
LMGP07019I2U
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
994.554766
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositol monophosphates [GP07]
Diacylglycerophosphoinositol monophosphates [GP0701]
String Representations
InChiKey (Click to copy)
KPJITBMSRUVUPA-IEWRDOBJSA-N
InChi (Click to copy)
InChI=1S/C49H88O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(50)61-39-41(63-43(51)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2)40-62-67(59,60)65-49-46(54)44(52)48(45(53)47(49)55)64-66(56,57)58/h11,13,17-19,23,28,30,41,44-49,52-55H,3-10,12,14-16,20-22,24-27,29,31-40H2,1-2H3,(H,59,60)(H2,56,57,58)/b13-11-,19-17-,23-18-,30-28-/t41-,44+,45?,46?,47?,48?,49-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCC/C=C\C/C=C\CCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(O)C1O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O