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	LMGP20029AG9
Common Name	PE(13:0/4:0(4Ke))
Systematic Name	1-tridecanoyl-2-(4-oxobutyryl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(17:0(Ke)); PE(13:0/4:0(Ke))
Exact Mass	495.2597 (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	C22H42NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	JVJKAXLZEBFKCK-HXUWFJFHSA-N
InChI	InChI=1S/C22H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-13-21(25)29-18-20(32-22(26)14-12-16 -24)19-31-33(27,28)30-17-15-23/h16,20H,2-15,17-19,23H2,1H3,(H,27,28)/t20-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC=O)=O)COC(CCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)