In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(7Z)/8:1(6E)(5OH,8Ke))
Systematic Name
1-(7Z-hexadecenoyl)-2-(5-hydroxy-8-oxo-6E-octenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AS1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
647.379837
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
KHEVNRTVOGQKGW-WVLBNHRXSA-N
InChi (Click to copy)
InChI=1S/C32H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h12-13,19,21,25,29-30,35H,5-11,14-18,20,22-24,26-28H2,1-4H3/b13-12-,21-19+/t29?,30-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC(O)/C=C/C=O)=O)COC(CCCCC/C=C\CCCCCCCC)=O