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	LMGP20029EGV
Common Name	PE(36:0/4:0)
Systematic Name	1-hexatriacontanoyl-2-butyryl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(40:0); PE(36:0/4:0)
Exact Mass	803.6404 (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	C45H90NO8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	SXAKFFNEBVVYBS-VZUYHUTRSA-N
InChI	InChI=1S/C45H90NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24- 25-26-27-28-29-30-31-32-33-34-35-36-38-44(47)51-41-43(54-45(48)37-4-2)42-53-55(4 9,50)52-40-39-46/h43H,3-42,46H2,1-2H3,(H,49,50)/t43-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)