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	LMGP20029ENM
Common Name	PE(O-14:0/2:0)
Systematic Name	1-tetradecyl-2-acetyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-16:0); PE(O-14:0/2:0)
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	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	CIBZKQFKWPMFNT-OAQYLSRUSA-N
InChI	InChI=1S/C21H44NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-26-18-21(29-20(2)23)19-28 -30(24,25)27-17-15-22/h21H,3-19,22H2,1-2H3,(H,24,25)/t21-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(C)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)