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	LMGP20029AFD
Common Name	PE(12:0/4:0(4Ke))
Systematic Name	1-dodecanoyl-2-(4-oxobutyryl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(16:0(Ke)); PE(12:0/4:0(Ke))
Exact Mass	481.2441 (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	C21H40NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	JSMNPFMZJLCHHI-LJQANCHMSA-N
InChI	InChI=1S/C21H40NO9P/c1-2-3-4-5-6-7-8-9-10-12-20(24)28-17-19(31-21(25)13-11-15-23 )18-30-32(26,27)29-16-14-22/h15,19H,2-14,16-18,22H2,1H3,(H,26,27)/t19-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC=O)=O)COC(CCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)