In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:1(11Z)/20:4(6E,8Z,11Z,14Z)(5OH[S]))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(5S-HETE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019F06
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)
JMNCVVHPUQQTCS-MAHHCHFASA-N
InChi (Click to copy)
InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-44-56-46-49(47-58-60(54,55)57-45-43-51(3,4)5)59-50(53)42-39-41-48(52)40-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h15,17,22-23,27,29,33,35,37-38,40,44,48-49,52H,6-14,16,18-21,24-26,28,30-32,34,36,39,41-43,45-47H2,1-5H3/b17-15-,23-22-,29-27-,35-33-,40-37+,44-38-/t48-,49-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC