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	LMGP20029EMJ
Common Name	PE(39:0/4:0)
Systematic Name	1-nonatriacontanoyl-2-butyryl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(43:0); PE(39:0/4:0)
Exact Mass	845.6874 (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	C48H96NO8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	ISJJDKJAJZOLDQ-YACUFSJGSA-N
InChI	InChI=1S/C48H96NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24- 25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-47(50)54-44-46(57-48(51)40-4-2)4 5-56-58(52,53)55-43-42-49/h46H,3-45,49H2,1-2H3,(H,52,53)/t46-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)= O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)