In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(7Z)/20:4(5Z,8Z,11Z,13E)(15Ke))
Systematic Name
1-(7Z-hexadecenoyl)-2-(15-Oxo-ETE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AR3
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)
ODTYRSRARUIOHB-IRKRRNOLSA-N
InChi (Click to copy)
InChI=1S/C44H76NO9P/c1-6-8-10-11-12-13-14-15-18-21-24-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-25-22-19-16-17-20-23-26-30-34-41(46)33-29-9-7-2/h15-18,22-23,25-26,30,34,42H,6-14,19-21,24,27-29,31-33,35-40H2,1-5H3/b17-16-,18-15-,25-22-,26-23-,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\C=C\C(=O)CCCCC)=O)COC(CCCCC/C=C\CCCCCCCC)=O