In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:1(11Z)/20:4(5Z,8Z,11Z,13E)(15Ke))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(15-Oxo-ETE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019F0Z
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
861.624757
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
ISEJCFBVYXKGRA-MXCYFQDBSA-N
InChi (Click to copy)
InChI=1S/C50H88NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-39-44-56-46-49(47-58-60(54,55)57-45-43-51(3,4)5)59-50(53)42-38-34-31-28-25-23-24-27-30-33-37-41-48(52)40-36-9-7-2/h17-18,23-24,28,30-31,33,37,39,41,44,49H,6-16,19-22,25-27,29,32,34-36,38,40,42-43,45-47H2,1-5H3/b18-17-,24-23-,31-28-,33-30-,41-37+,44-39-/t49-/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=C\C=C\C(=O)CCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC