In-Silico Structure Database (LMISSD)
Common Name
PS(14:1(9Z)/22:6(4Z,6E,10Z,13Z,16Z,19Z)(8OH))
Systematic Name
1-(9Z-tetradecenoyl)-2-(8-HDoHE)-sn-glycero-3-phosphoserine
LM ID
LMGP20049AKR
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
793.453002
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
YUFAQIDMMJPDSB-RTOVXUPDSA-N
InChi (Click to copy)
InChI=1S/C42H68NO11P/c1-3-5-7-9-11-13-15-17-18-20-22-26-30-37(44)31-27-24-25-29-33-41(46)54-38(35-52-55(49,50)53-36-39(43)42(47)48)34-51-40(45)32-28-23-21-19-16-14-12-10-8-6-4-2/h5,7,10-13,17-18,22,24-27,31,37-39,44H,3-4,6,8-9,14-16,19-21,23,28-30,32-36,43H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,12-10-,13-11-,18-17-,25-24-,26-22-,31-27+/t37?,38-,39+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CC/C=C\C=C\C(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCC)=O)(=O)O