In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,18E)(20OH))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(20-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019F1A
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)
BCVJZJYXAYRSNG-AIDLBAJDSA-N
InChi (Click to copy)
InChI=1S/C52H90NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-21-24-27-30-33-36-39-42-46-58-48-51(49-60-62(56,57)59-47-45-53(3,4)5)61-52(55)44-41-38-35-32-29-26-23-20-19-22-25-28-31-34-37-40-43-50(54)7-2/h16-17,19-20,25-26,28-29,34-35,37-38,40,42-43,46,50-51,54H,6-15,18,21-24,27,30-33,36,39,41,44-45,47-49H2,1-5H3/b17-16-,20-19-,28-25-,29-26-,37-34-,38-35-,43-40+,46-42-/t50?,51-/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)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC