In-Silico Structure Database (LMISSD)
Common Name
PC(16:0/20:4(5Z,8Z,12E,14Z)(11OH[S]))
Systematic Name
1-hexadecanoyl-2-(11S-HETE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AQA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
797.557072
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
PGJRKSZNYVVTSC-KLFYKFLSSA-N
InChi (Click to copy)
InChI=1S/C44H80NO9P/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)36-32-28-24-20-22-26-30-34-41(46)33-29-25-21-13-11-9-7-2/h20-21,24-26,29-30,33,41-42,46H,6-19,22-23,27-28,31-32,34-40H2,1-5H3/b24-20-,25-21-,30-26-,33-29+/t41-,42-/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@H](O)/C=C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O