In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:1(9Z)/6:1(4E)(3Ke,6OH,6Ke))
Systematic Name
1-(1Z,9Z-docosenyl)-2-(3,6-dioxo-4E-hexenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019F3J
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
701.426787
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
YQGZJGVWJSNPMV-WFOPIXJNSA-N
InChi (Click to copy)
InChI=1S/C36H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44-31-34(47-36(41)30-33(38)25-26-35(39)40)32-46-48(42,43)45-29-27-37(2,3)4/h16-17,24-26,28,34H,5-15,18-23,27,29-32H2,1-4H3,(H-,39,40,42,43)/b17-16-,26-25+,28-24-/t34-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC(=O)/C=C/C(=O)O)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCCCC