In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP20019FMD
Common Name	PC(P-16:1(9Z)/4:0(4Ke))
Systematic Name	1-(1Z,9Z-hexadecadienyl)-2-(4-oxobutyryl)-sn-glycero-3-phosphocholine
Synonyms	PC(P-20:1(Ke)); PC(P-16:1/4:0(Ke))
Exact Mass	561.3431 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C28H52NO8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	HZRXYICEYNSQKO-VSVMDOKUSA-N
InChI	InChI=1S/C28H52NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34-25-27(37-28(31 )20-19-22-30)26-36-38(32,33)35-24-21-29(2,3)4/h10-11,18,22-23,27H,5-9,12-17,19-2 1,24-26H2,1-4H3/b11-10-,23-18-/t27-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC=O)=O)CO/C=C\CCCCCC/C=C\CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)