In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:0/22:6(4Z,8E,10Z,13Z,16Z,19Z)(7OH))
Systematic Name
1-(1Z-docosenyl)-2-(7-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019FZJ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
889.656057
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
YHWSCJRGOJBUEF-FUXQHBSNSA-N
InChi (Click to copy)
InChI=1S/C52H92NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-41-46-58-48-51(49-60-62(56,57)59-47-45-53(3,4)5)61-52(55)44-40-37-39-43-50(54)42-38-35-33-31-29-27-19-17-15-13-11-9-7-2/h9,11,15,17,27,29,33,35,37-39,41-42,46,50-51,54H,6-8,10,12-14,16,18-26,28,30-32,34,36,40,43-45,47-49H2,1-5H3/b11-9-,17-15-,29-27-,35-33-,39-37-,42-38+,46-41-/t50?,51-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCCCCCCCC