In-Silico Structure Database (LMISSD)
Common Name
PC(16:0/13:2(9E,11E)(13Ke))
Systematic Name
1-hexadecanoyl-2-(13-oxo-9E,11E-tridecedienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20019APK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
701.463172
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
GGBGGCZKJQNIML-HKEZWEDMSA-N
InChi (Click to copy)
InChI=1S/C37H68NO9P/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-28-36(40)44-33-35(34-46-48(42,43)45-32-30-38(2,3)4)47-37(41)29-26-23-20-17-14-15-18-21-24-27-31-39/h18,21,24,27,31,35H,5-17,19-20,22-23,25-26,28-30,32-34H2,1-4H3/b21-18+,27-24+/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C/C=C/C=O)=O)COC(CCCCCCCCCCCCCCC)=O