In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(9Z)/6:1(4E)(3Ke,6OH,6Ke))
Systematic Name
1-(9Z-hexadecenoyl)-2-(3,6-dioxo-4E-hexenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AUN
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
633.327802
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
YKDBLNDYIZDXCT-IYOKVCIOSA-N
InChi (Click to copy)
InChI=1S/C30H52NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(35)39-24-27(42-30(36)23-26(32)19-20-28(33)34)25-41-43(37,38)40-22-21-31(2,3)4/h10-11,19-20,27H,5-9,12-18,21-25H2,1-4H3,(H-,33,34,37,38)/b11-10-,20-19+/t27-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC(=O)/C=C/C(=O)O)=O)COC(CCCCCCC/C=C\CCCCCC)=O