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	LMGP20029AAA
Common Name	PE(10:0/11:1(9E)(11Ke))
Systematic Name	1-decanoyl-2-(11-Oxo-9E-undecenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(21:1(Ke)); PE(10:0/11:1(Ke))
Exact Mass	549.3067 (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	C26H48NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	GUYSMDLWZQXWNP-KROBSHITSA-N
InChI	InChI=1S/C26H48NO9P/c1-2-3-4-5-8-11-14-17-25(29)33-22-24(23-35-37(31,32)34-21-19 -27)36-26(30)18-15-12-9-6-7-10-13-16-20-28/h13,16,20,24H,2-12,14-15,17-19,21-23, 27H2,1H3,(H,31,32)/b16-13+/t24-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)