In-Silico Structure Database (LMISSD)
Common Name
PC(14:0/22:6(4Z,7Z,10Z,13Z,16Z,18E)(20OH))
Systematic Name
1-tetradecanoyl-2-(20-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AIY
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)
HZPZXWQVYTWQKM-UPLDEXBQSA-N
InChi (Click to copy)
InChI=1S/C44H76NO9P/c1-6-8-9-10-11-12-19-23-26-29-32-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-33-30-27-24-21-18-16-14-13-15-17-20-22-25-28-31-34-41(46)7-2/h13-14,17-18,20-21,25,27-28,30-31,34,41-42,46H,6-12,15-16,19,22-24,26,29,32-33,35-40H2,1-5H3/b14-13-,20-17-,21-18-,28-25-,30-27-,34-31+/t41?,42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)=O)COC(CCCCCCCCCCCCC)=O