In-Silico Structure Database (LMISSD)
Common Name
PC(14:0/22:6(5E,7Z,10Z,13Z,16Z,19Z)(4OH))
Systematic Name
1-tetradecanoyl-2-(4-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AI4
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
793.525772
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
WVRXKNQPIQHVAG-FQAYSVPRSA-N
InChi (Click to copy)
InChI=1S/C44H76NO9P/c1-6-8-10-12-14-16-18-19-20-21-22-24-25-27-29-31-33-41(46)35-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)34-32-30-28-26-23-17-15-13-11-9-7-2/h8,10,14,16,19-20,22,24,27,29,31,33,41-42,46H,6-7,9,11-13,15,17-18,21,23,25-26,28,30,32,34-40H2,1-5H3/b10-8-,16-14-,20-19-,24-22-,29-27-,33-31+/t41?,42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCC)=O