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	LMGP20029ABW
Common Name	PE(10:0/7:1(5E)(4OH,7OH,7Ke))
Systematic Name	1-decanoyl-2-(4-hydroxy-6-carboxy-5E-hexenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(17:1(OH2,Ke)); PE(10:0/7:1(OH2,Ke))
Exact Mass	525.2339 (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	C22H40NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	DKZKFEMQHOBLAP-SCOIZXIBSA-N
InChI	InChI=1S/C22H40NO11P/c1-2-3-4-5-6-7-8-9-21(27)31-16-19(17-33-35(29,30)32-15-14-2 3)34-22(28)13-11-18(24)10-12-20(25)26/h10,12,18-19,24H,2-9,11,13-17,23H2,1H3,(H, 25,26)(H,29,30)/b12-10+/t18?,19-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC(O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)