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	LMGP20079AAA
Common Name	PA(10:0/11:1(9E)(11Ke))
Systematic Name	1-decanoyl-2-(11-Oxo-9E-undecenoyl)-sn-glycero-3-phosphate
Synonyms	PA(21:1(Ke)); PA(10:0/11:1(Ke))
Exact Mass	506.2645 (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	C24H43O9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	UWKRJSRWSCFHJU-FOYQMUPJSA-N
InChI	InChI=1S/C24H43O9P/c1-2-3-4-5-8-11-14-17-23(26)31-20-22(21-32-34(28,29)30)33-24( 27)18-15-12-9-6-7-10-13-16-19-25/h13,16,19,22H,2-12,14-15,17-18,20-21H2,1H3,(H2, 28,29,30)/b16-13+/t22-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)