In-Silico Structure Database (LMISSD)
Common Name
PC(14:0/22:6(4Z,7Z,10Z,13Z,15E,19Z)(17OH))
Systematic Name
1-tetradecanoyl-2-(17-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AIX
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)
XIXUOLCQYZQLDU-HFSVUUFVSA-N
InChi (Click to copy)
InChI=1S/C44H76NO9P/c1-6-8-10-11-12-13-17-21-24-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-25-22-19-16-14-15-18-20-23-26-30-34-41(46)33-29-9-7-2/h9,15-16,18-19,23,25-26,28-30,34,41-42,46H,6-8,10-14,17,20-22,24,27,31-33,35-40H2,1-5H3/b18-15-,19-16-,26-23-,28-25-,29-9-,34-30+/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(O)C/C=C\CC)=O)COC(CCCCCCCCCCCCC)=O