In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:1(11Z)/20:4(5Z,8Z,12E,14Z)(11OH[S]))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(11S-HETE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019F02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
863.640407
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
QLDWQSSNVKNCFI-HSUXIVGGSA-N
InChi (Click to copy)
InChI=1S/C50H90NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-31-35-39-44-56-46-49(47-58-60(54,55)57-45-43-51(3,4)5)59-50(53)42-38-34-30-27-29-33-37-41-48(52)40-36-32-28-13-11-9-7-2/h19-20,27-28,30,32-33,36-37,39-40,44,48-49,52H,6-18,21-26,29,31,34-35,38,41-43,45-47H2,1-5H3/b20-19-,30-27-,32-28-,37-33-,40-36+,44-39-/t48-,49-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C[C@H](O)/C=C/C=C\CCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC