In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:1(11Z)/20:4(5Z,8Z,10E,14Z)(12OH[S]))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(12S-HETE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019F0Y
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)
MWYLBLVZNQENFC-IAUKXYALSA-N
InChi (Click to copy)
InChI=1S/C50H90NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-28-31-35-39-44-56-46-49(47-58-60(54,55)57-45-43-51(3,4)5)59-50(53)42-38-34-30-27-26-29-33-37-41-48(52)40-36-32-13-11-9-7-2/h19-20,27,29-30,32-33,36-37,39,41,44,48-49,52H,6-18,21-26,28,31,34-35,38,40,42-43,45-47H2,1-5H3/b20-19-,30-27-,33-29-,36-32-,41-37+,44-39-/t48-,49+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC