In-Silico Structure Database (LMISSD)
Common Name
PS(16:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
Systematic Name
1-hexadecanoyl-2-(12S-HETE)-sn-glycero-3-phosphoserine
LM ID
LMGP20049AP6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
799.499952
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
UXOWABPRJIAJHK-QFQXBRSRSA-N
InChi (Click to copy)
InChI=1S/C42H74NO11P/c1-3-5-7-9-11-12-13-14-15-16-20-24-28-32-40(45)51-34-38(35-52-55(49,50)53-36-39(43)42(47)48)54-41(46)33-29-25-21-18-17-19-23-27-31-37(44)30-26-22-10-8-6-4-2/h18-19,21-23,26-27,31,37-39,44H,3-17,20,24-25,28-30,32-36,43H2,1-2H3,(H,47,48)(H,49,50)/b21-18-,23-19-,26-22-,31-27+/t37-,38+,39-/m0/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O