In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(7Z)/20:4(5Z,9E,11Z,14Z)(8Ke))
Systematic Name
1-(7Z-hexadecenoyl)-2-(8-Oxo-ETE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AR7
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)
KTHWKTZKBCMAGE-SFGXKTCSSA-N
InChi (Click to copy)
InChI=1S/C44H76NO9P/c1-6-8-10-12-14-16-18-19-20-22-24-26-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-27-30-34-41(46)33-29-25-23-21-17-15-13-11-9-7-2/h15,17,19-20,23,25,27,29-30,33,42H,6-14,16,18,21-22,24,26,28,31-32,34-40H2,1-5H3/b17-15-,20-19-,25-23-,30-27-,33-29+/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCCC)=O)COC(CCCCC/C=C\CCCCCCCC)=O