In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:1(11Z)/22:6(5E,7Z,10Z,13Z,16Z,19Z)(4OH))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(4-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019F1G
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
887.640407
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
MORPLXIHACQKIF-VIZRCNSASA-N
InChi (Click to copy)
InChI=1S/C52H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-46-58-48-51(49-60-62(56,57)59-47-45-53(3,4)5)61-52(55)44-43-50(54)42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-25,30,32,36,38,40-42,46,50-51,54H,6-8,10,12-14,16,18-20,22,26-29,31,33-35,37,39,43-45,47-49H2,1-5H3/b11-9-,17-15-,23-21-,25-24-,32-30-,38-36-,42-40+,46-41-/t50?,51-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC