In-Silico Structure Database (LMISSD)
Common Name
PS(P-20:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,18E)(20OH))
Systematic Name
1-(1Z,9Z-eicosadienyl)-2-(20-HDoHE)-sn-glycero-3-phosphoserine
LM ID
LMGP20049FXI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
861.551987
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
XVJDCQXNNZOJMV-IQHPKOOESA-N
InChi (Click to copy)
InChI=1S/C48H80NO10P/c1-3-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34-37-40-56-41-45(42-57-60(54,55)58-43-46(49)48(52)53)59-47(51)39-36-33-30-27-24-21-18-15-14-17-20-23-26-29-32-35-38-44(50)4-2/h13-16,20-21,23-24,29-30,32-33,35,37-38,40,44-46,50H,3-12,17-19,22,25-28,31,34,36,39,41-43,49H2,1-2H3,(H,52,53)(H,54,55)/b15-14-,16-13-,23-20-,24-21-,32-29-,33-30-,38-35+,40-37-/t44?,45-,46+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCC)(=O)O