In-Silico Structure Database (LMISSD)
Common Name
PS(13:0/22:6(4Z,7Z,10Z,14E,16Z,19Z)(13OH))
Systematic Name
1-tridecanoyl-2-(13-HDoHE)-sn-glycero-3-phosphoserine
LM ID
LMGP20049AG4
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
781.453002
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoserines [GP2004]
String Representations
InChiKey (Click to copy)
UNQPNCHVROIVRH-HYOCUOCTSA-N
InChi (Click to copy)
InChI=1S/C41H68NO11P/c1-3-5-7-9-11-12-15-19-23-27-31-39(44)50-33-37(34-51-54(48,49)52-35-38(42)41(46)47)53-40(45)32-28-24-20-16-13-14-18-22-26-30-36(43)29-25-21-17-10-8-6-4-2/h6,8,13-14,17,20-22,24-26,29,36-38,43H,3-5,7,9-12,15-16,18-19,23,27-28,30-35,42H2,1-2H3,(H,46,47)(H,48,49)/b8-6-,14-13-,21-17-,24-20-,26-22-,29-25+/t36?,37-,38+/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)COC(CCCCCCCCCCCC)=O)(=O)O