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	LMGP20019ABS
Common Name	PC(10:0/6:1(4E)(6Ke))
Systematic Name	1-decanoyl-2-(6-oxo-4E-hexenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(16:1(Ke)); PC(10:0/6:1(Ke))
Exact Mass	521.2754 (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	C24H44NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	IRMPMLGONAKTKQ-YDYPUGOESA-N
InChI	InChI=1S/C24H44NO9P/c1-5-6-7-8-9-10-12-15-23(27)31-20-22(34-24(28)16-13-11-14-18 -26)21-33-35(29,30)32-19-17-25(2,3)4/h11,14,18,22H,5-10,12-13,15-17,19-21H2,1-4H 3/b14-11+/t22-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)