In-Silico Structure Database (LMISSD)
Common Name
PS(14:1(9Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)(14OH))
Systematic Name
1-(9Z-tetradecenoyl)-2-(14-HDoHE)-sn-glycero-3-phosphoserine
LM ID
LMGP20049AKS
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)
VGWDVVYMKLZRIJ-QXRUEOHXSA-N
InChi (Click to copy)
InChI=1S/C42H68NO11P/c1-3-5-7-9-11-12-13-17-20-24-28-32-40(45)51-34-38(35-52-55(49,50)53-36-39(43)42(47)48)54-41(46)33-29-25-21-18-15-14-16-19-23-27-31-37(44)30-26-22-10-8-6-4-2/h6,8-9,11,14-15,19,21-23,25-27,31,37-39,44H,3-5,7,10,12-13,16-18,20,24,28-30,32-36,43H2,1-2H3,(H,47,48)(H,49,50)/b8-6-,11-9-,15-14-,23-19-,25-21-,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\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCC)=O)(=O)O