In-Silico Structure Database (LMISSD)
Common Name
PS(14:1(9Z)/20:2(5Z,13E)(9OH[S],11Ke,15OH[S]){8a,12b})
Systematic Name
1-(9Z-tetradecenoyl)-2-PGD2-sn-glycero-3-phosphoserine
LM ID
LMGP20049AKC
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
801.442832
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
OXMNOIMVBJQTFY-FXXAIVOUSA-N
InChi (Click to copy)
InChI=1S/C40H68NO13P/c1-3-5-7-8-9-10-11-12-13-14-19-23-38(45)51-28-32(29-52-55(49,50)53-30-35(41)40(47)48)54-39(46)24-20-16-15-18-22-33-34(37(44)27-36(33)43)26-25-31(42)21-17-6-4-2/h8-9,15,18,25-26,31-36,42-43H,3-7,10-14,16-17,19-24,27-30,41H2,1-2H3,(H,47,48)(H,49,50)/b9-8-,18-15-,26-25+/t31-,32+,33+,34+,35-,36-/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(CCCCCCC/C=C\CCCC)=O)(=O)O