In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(9Z)/7:1(5E)(4OH,7OH,7Ke))
Systematic Name
1-(9Z-hexadecenoyl)-2-(4-hydroxy-6-carboxy-5E-hexenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AUS
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
649.359102
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
HERQMUCYUXJLDH-MNIDINTESA-N
InChi (Click to copy)
InChI=1S/C31H56NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(36)40-25-28(26-42-44(38,39)41-24-23-32(2,3)4)43-31(37)22-20-27(33)19-21-29(34)35/h10-11,19,21,27-28,33H,5-9,12-18,20,22-26H2,1-4H3,(H-,34,35,38,39)/b11-10-,21-19+/t27?,28-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC(O)/C=C/C(=O)O)=O)COC(CCCCCCC/C=C\CCCCCC)=O