In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(9Z)/8:1(6E)(5Ke,8OH,8Ke))
Systematic Name
1-(9Z-hexadecenoyl)-2-(5-keto-7-carboxy-6E-heptenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AUW
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
661.359102
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
JYSJJDUWMWHINS-KNZOZJEQSA-N
InChi (Click to copy)
InChI=1S/C32H56NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h10-11,22-23,29H,5-9,12-21,24-27H2,1-4H3,(H-,35,36,39,40)/b11-10-,23-22+/t29-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC(=O)/C=C/C(=O)O)=O)COC(CCCCCCC/C=C\CCCCCC)=O