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	LMGP20029AQR
Common Name	PE(16:0/4:0)
Systematic Name	1-hexadecanoyl-2-butyryl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(20:0); PE(16:0/4:0)
Exact Mass	523.3274 (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	C25H50NO8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	KYTOLMWODMVTNQ-HSZRJFAPSA-N
InChI	InChI=1S/C25H50NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24(27)31-21-23(34-25( 28)17-4-2)22-33-35(29,30)32-20-19-26/h23H,3-22,26H2,1-2H3,(H,29,30)/t23-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC)=O)COC(CCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)