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	LMGP20029ET4
Common Name	PE(O-16:1(9Z)/4:1(3E))
Systematic Name	1-(9Z-hexadecenyl)-2-3E-butenoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-20:2); PE(O-16:1/4:1)
Exact Mass	505.3168 (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	C25H48NO7P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	XWSTVBKNPTXXCI-OPSAWKISSA-N
InChI	InChI=1S/C25H48NO7P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-22-24(33-25(27) 18-4-2)23-32-34(28,29)31-21-19-26/h4,9-10,24H,2-3,5-8,11-23,26H2,1H3,(H,28,29)/b 10-9-/t24-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CC=C)=O)COCCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)