In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:1(11Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)(14OH))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(14-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019F08
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)
HXPDRBTXZRFZBA-ZROYQMRQSA-N
InChi (Click to copy)
InChI=1S/C52H90NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-27-30-33-37-41-46-58-48-51(49-60-62(56,57)59-47-45-53(3,4)5)61-52(55)44-40-36-32-29-26-25-28-31-35-39-43-50(54)42-38-34-13-11-9-7-2/h9,11,19-20,25-26,31-32,34-36,38-39,41,43,46,50-51,54H,6-8,10,12-18,21-24,27-30,33,37,40,42,44-45,47-49H2,1-5H3/b11-9-,20-19-,26-25-,35-31-,36-32-,38-34-,43-39+,46-41-/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(O)C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC