In-Silico Structure Database (LMISSD)
Common Name
PC(16:0/22:6(4Z,7Z,9E,13Z,16Z,19Z)(11OH))
Systematic Name
1-hexadecanoyl-2-(11-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AQM
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
821.557072
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
FREQVWZPCJABFD-NXHSKPKASA-N
InChi (Click to copy)
InChI=1S/C46H80NO9P/c1-6-8-10-12-14-16-17-18-19-21-25-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-22-24-28-32-36-43(48)35-31-27-23-20-15-13-11-9-7-2/h9,11,15,20,24,26-28,30-32,36,43-44,48H,6-8,10,12-14,16-19,21-23,25,29,33-35,37-42H2,1-5H3/b11-9-,20-15-,28-24-,30-26-,31-27-,36-32+/t43?,44-/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(O)C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O