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	LMGP20029FIN
Common Name	PE(P-16:0/4:0)
Systematic Name	1-(1Z-hexadecenyl)-2-butyryl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(P-20:0); PE(P-16:0/4:0)
Exact Mass	507.3325 (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	C25H50NO7P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	MVSOWSJORRXPHH-CHAXEMQZSA-N
InChI	InChI=1S/C25H50NO7P/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/h17,20,24H,3-16,18-19,21-23,26H2,1-2H3,(H,28,2 9)/b20-17-/t24-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC)=O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)