In-Silico Structure Database (LMISSD)
Common Name
PC(16:1(7Z)/9:0(9Ke))
Systematic Name
1-(7Z-hexadecenoyl)-2-(9-oxo-nonanoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AS3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
647.416222
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
JGPNLGUBGKLXOE-RPUPUBLZSA-N
InChi (Click to copy)
InChI=1S/C33H62NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35/h12-13,27,31H,5-11,14-26,28-30H2,1-4H3/b13-12-/t31-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCC=O)=O)COC(CCCCC/C=C\CCCCCCCC)=O