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	LMGP20079AAG
Common Name	PA(10:0/13:2(9E,11E)(13Ke))
Systematic Name	1-decanoyl-2-(13-oxo-9E,11E-tridecedienoyl)-sn-glycero-3-phosphate
Synonyms	PA(23:2(Ke)); PA(10:0/13:2(Ke))
Exact Mass	532.2801 (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	C26H45O9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	CFQIUFGODCPIEG-BHJFXTEQSA-N
InChI	InChI=1S/C26H45O9P/c1-2-3-4-5-10-13-16-19-25(28)33-22-24(23-34-36(30,31)32)35-26 (29)20-17-14-11-8-6-7-9-12-15-18-21-27/h9,12,15,18,21,24H,2-8,10-11,13-14,16-17, 19-20,22-23H2,1H3,(H2,30,31,32)/b12-9+,18-15+/t24-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)