In-Silico Structure Database (LMISSD)
Common Name
PS(P-20:1(9Z)/22:6(4Z,7Z,10Z,14E,16Z,19Z)(13OH))
Systematic Name
1-(1Z,9Z-eicosadienyl)-2-(13-HDoHE)-sn-glycero-3-phosphoserine
LM ID
LMGP20049FXK
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)
CAQMLJRLXZJBRL-VALSJGRGSA-N
InChi (Click to copy)
InChI=1S/C48H80NO10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-28-32-36-40-56-41-45(42-57-60(54,55)58-43-46(49)48(52)53)59-47(51)39-35-31-27-23-21-22-26-30-34-38-44(50)37-33-29-25-10-8-6-4-2/h6,8,16-17,21-22,25,27,29-31,33-34,36-37,40,44-46,50H,3-5,7,9-15,18-20,23-24,26,28,32,35,38-39,41-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,17-16-,22-21-,29-25-,31-27-,34-30-,37-33+,40-36-/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\CC(O)/C=C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCCCC)(=O)O