In-Silico Structure Database (LMISSD)
Common Name
PC(P-20:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)(14OH))
Systematic Name
1-(1Z-eicosenyl)-2-(14-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019FTO
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
861.624757
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
TXAJSSRJQWYOHY-JEOIZWCCSA-N
InChi (Click to copy)
InChI=1S/C50H88NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-25-28-31-35-39-44-56-46-49(47-58-60(54,55)57-45-43-51(3,4)5)59-50(53)42-38-34-30-27-24-23-26-29-33-37-41-48(52)40-36-32-13-11-9-7-2/h9,11,23-24,29-30,32-34,36-37,39,41,44,48-49,52H,6-8,10,12-22,25-28,31,35,38,40,42-43,45-47H2,1-5H3/b11-9-,24-23-,33-29-,34-30-,36-32-,41-37+,44-39-/t48?,49-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC