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	LMGP20069FGT
Common Name	PG(P-14:0/5:0(5Ke))
Systematic Name	1-(1Z-tetradecenyl)-2-(5-oxo-valeroyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(P-19:0(Ke)); PG(P-14:0/5:0(Ke))
Exact Mass	538.2907 (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	C25H47O10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	PCLOZDGUTFNOLV-UKGYBIMTSA-N
InChI	InChI=1S/C25H47O10P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-32-21-24(35-25(29)16-13-14 -17-26)22-34-36(30,31)33-20-23(28)19-27/h15,17-18,23-24,27-28H,2-14,16,19-22H2,1 H3,(H,30,31)/b18-15-/t23-,24+/m0/s1
SMILES	[C@]([H])(OC(CCCC=O)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)