In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(7Z)/20:4(5Z,8Z,10E,14Z)(12Ke))
Systematic Name
1-(7Z-hexadecenoyl)-2-(12-Oxo-ETE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AR1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
793.525772
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
YVXFYIQAWMWSMW-DMRLCYGOSA-N
InChi (Click to copy)
InChI=1S/C44H76NO9P/c1-6-8-10-12-14-15-16-17-18-19-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-21-20-22-26-30-34-41(46)33-29-25-13-11-9-7-2/h17-18,21-22,24-26,29-30,34,42H,6-16,19-20,23,27-28,31-33,35-40H2,1-5H3/b18-17-,24-21-,26-22-,29-25-,34-30+/t42-/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(=O)C/C=C\CCCCC)=O)COC(CCCCC/C=C\CCCCCCCC)=O