In-Silico Structure Database (LMISSD)
Common Name
PS(18:1(11E)/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name
1-(11E-octadecenoyl)-2-PGD2-sn-glycero-3-phosphoserine
LM ID
LMGP20049A28
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
857.505432
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
LYMVQFALDBDESP-ZUEWOZOFSA-N
InChi (Click to copy)
InChI=1S/C44H76NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(49)55-32-36(33-56-59(53,54)57-34-39(45)44(51)52)58-43(50)28-24-20-19-22-26-37-38(41(48)31-40(37)47)30-29-35(46)25-21-6-4-2/h10-11,19,22,29-30,35-40,46-47H,3-9,12-18,20-21,23-28,31-34,45H2,1-2H3,(H,51,52)(H,53,54)/b11-10+,22-19-,30-29+/t35-,36+,37+,38+,39-,40-/m0/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)=O)COC(CCCCCCCCC/C=C/CCCCCC)=O)(=O)O