In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(7Z)/22:6(4Z,6E,10Z,13Z,16Z,19Z)(8OH))
Systematic Name
1-(7Z-hexadecenoyl)-2-(8-HDoHE)-sn-glycero-3-phosphocholine
LM ID
LMGP20019ASB
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
819.541422
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
JOTMYJMAHFWPSD-HWGPNNCESA-N
InChi (Click to copy)
InChI=1S/C46H78NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-29-32-36-43(48)35-31-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-23,27,29-32,36,43-44,48H,6-8,10,12-14,16,18-19,24-26,28,33-35,37-42H2,1-5H3/b11-9-,17-15-,22-20-,23-21-,30-29-,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(O)C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCC/C=C\CCCCCCCC)=O