In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:1(11Z)/22:6(4Z,7Z,10Z,13Z,17E,19Z)(16OH))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(16-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019F1B
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)
XTSGJMUQHVLWRD-BVXGWBQHSA-N
InChi (Click to copy)
InChI=1S/C52H90NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-25-28-31-34-37-41-46-58-48-51(49-60-62(56,57)59-47-45-53(3,4)5)61-52(55)44-40-36-33-30-27-24-23-26-29-32-35-39-43-50(54)42-38-11-9-7-2/h9,11,18-19,24,26-27,29,33,35-36,38-39,41-42,46,50-51,54H,6-8,10,12-17,20-23,25,28,30-32,34,37,40,43-45,47-49H2,1-5H3/b11-9-,19-18-,27-24-,29-26-,36-33-,39-35-,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\C/C=C\C/C=C\C/C=C\CC(O)/C=C/C=C\CC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC