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	LMGP20029AB4
Common Name	PE(10:0/9:0(9OH,9Ke))
Systematic Name	1-decanoyl-2-azeloyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(19:0(OH,Ke)); PE(10:0/9:0(OH,Ke))
Exact Mass	539.2859 (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	C24H46NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	DUSRETXWJTYGEY-OAQYLSRUSA-N
InChI	InChI=1S/C24H46NO10P/c1-2-3-4-5-6-9-12-15-23(28)32-19-21(20-34-36(30,31)33-18-17 -25)35-24(29)16-13-10-7-8-11-14-22(26)27/h21H,2-20,25H2,1H3,(H,26,27)(H,30,31)/t 21-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCC(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)