In-Silico Structure Database (LMISSD)
Common Name
PC(P-20:1(11Z)/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name
1-(1Z,11Z-eicosadienyl)-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphocholine
LM ID
LMGP20019FU5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
865.583287
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
OINFFNKTNPCSHU-YSOALGGZSA-N
InChi (Click to copy)
InChI=1S/C48H84NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-35-55-39-41(40-57-60(53,54)56-36-34-49(3,4)5)58-48(52)33-30-32-46-47(59-46)37-43-42(44(50)38-45(43)51)31-28-26-13-11-9-7-2/h17-18,26,28-29,35,37,41-42,44,46-47,50H,6-16,19-25,27,30-34,36,38-40H2,1-5H3/b18-17-,28-26-,35-29-,43-37+/t41-,42?,44?,46?,47?/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCC