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	LMGP02059ABN
Common Name	LPE(20:4(7E,10E,13E,16E)/0:0)
Systematic Name	1-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	-
Exact Mass	501.2855 (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	C25H44NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Monoacylglycerophosphoethanolamines [GP0205]
PubChem Compound ID (CID)	-
InChIKey	MQVSVOJRDQQQII-HWYLVXJKSA-N
InChI	InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22 -24(27)23-33-34(29,30)32-21-20-26/h4-5,7-8,10-11,13-14,24,27H,2-3,6,9,12,15-23,2 6H2,1H3,(H,29,30)/b5-4+,8-7+,11-10+,14-13+/t24-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O
MS Spectra	-
Status	Active (generated by computational methods)