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	LMGP20029AK1
Common Name	PE(14:1(9Z)/4:0(4Ke))
Systematic Name	1-(9Z-tetradecenoyl)-2-(4-oxobutyryl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(18:1(Ke)); PE(14:1/4:0(Ke))
Exact Mass	507.2597 (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	C23H42NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	ZMLVXAQICIBQHW-QEVIJRNUSA-N
InChI	InChI=1S/C23H42NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-14-22(26)30-19-21(33-23(27)15-13 -17-25)20-32-34(28,29)31-18-16-24/h5-6,17,21H,2-4,7-16,18-20,24H2,1H3,(H,28,29)/ b6-5-/t21-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC=O)=O)COC(CCCCCCC/C=C\CCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)