In-Silico Structure Database (LMISSD)
Common Name
PC(O-22:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z-docosenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01029BAI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
873.661142
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
1-alkyl,2-acylglycerophosphocholines [GP0102]
String Representations
InChiKey (Click to copy)
YSFOZUIBAXABLF-APBQEAMPSA-N
InChi (Click to copy)
InChI=1S/C52H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27-30,33,35,39,41,51H,6-8,10,12-14,16,18-20,22,24-26,31-32,34,36-38,40,42-50H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,30-28-,35-33-,41-39-/t51-/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\CC)=O)COCCCCCCCC/C=C\CCCCCCCCCCCC