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	LMGP02059AAI
Common Name	LPE(16:0/0:0)
Systematic Name	1-hexadecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	-
Exact Mass	453.2855 (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	C21H44NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Monoacylglycerophosphoethanolamines [GP0205]
PubChem Compound ID (CID)	-
InChIKey	YVYMBNSKXOXSKW-HXUWFJFHSA-N
InChI	InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29 -30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)