In-Silico Structure Database (LMISSD)
Common Name
PC(P-20:1(11Z)/20:4(5Z,7E,11Z,14Z)(9Ke))
Systematic Name
1-(1Z,11Z-eicosadienyl)-2-(9-Oxo-ETE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019FU7
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
833.593457
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
VBJUAWNHILMBAI-GVGYFFRKSA-N
InChi (Click to copy)
InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-28-33-37-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-36-32-29-31-35-39-46(50)38-34-30-27-25-15-13-11-9-7-2/h15,18-19,25,29-31,34-35,37,39,42,47H,6-14,16-17,20-24,26-28,32-33,36,38,40-41,43-45H2,1-5H3/b19-18-,25-15-,31-29-,34-30-,39-35+,42-37-/t47-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C=C\C(=O)C/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCC