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	LMGP20079FGT
Common Name	PA(P-14:0/5:0(5Ke))
Systematic Name	1-(1Z-tetradecenyl)-2-(5-oxo-valeroyl)-sn-glycero-3-phosphate
Synonyms	PA(P-19:0(Ke)); PA(P-14:0/5:0(Ke))
Exact Mass	464.2539 (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	C22H41O8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	CMOBWCCNPOPVBH-WOBAJENOSA-N
InChI	InChI=1S/C22H41O8P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-28-19-21(20-29-31(25,26)27) 30-22(24)16-13-14-17-23/h15,17-18,21H,2-14,16,19-20H2,1H3,(H2,25,26,27)/b18-15-/ t21-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCC=O)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)