In-Silico Structure Database (LMISSD)
Common Name
PC(P-22:1(11Z)/13:3(5Z,8E,11E)(10OH,13Ke))
Systematic Name
1-(1Z,11Z-docosenyl)-2-(10-hydroxy-13-oxo-5Z,8E,11E-tridecatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019F0F
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
781.525772
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
HFEVOGVVFNOWTB-CYISXGBQSA-N
InChi (Click to copy)
InChI=1S/C43H76NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-37-50-39-42(40-52-54(48,49)51-38-35-44(2,3)4)53-43(47)34-29-26-23-22-25-28-32-41(46)33-31-36-45/h14-15,22-23,28,30-33,36-37,41-42,46H,5-13,16-21,24-27,29,34-35,38-40H2,1-4H3/b15-14-,23-22-,32-28+,33-31+,37-30-/t41?,42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C/C(O)/C=C/C=O)=O)CO/C=C\CCCCCCCC/C=C\CCCCCCCCCC