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	LMGP20079ABL
Common Name	PA(10:0/4:0(4Ke))
Systematic Name	1-decanoyl-2-(4-oxobutyryl)-sn-glycero-3-phosphate
Synonyms	PA(14:0(Ke)); PA(10:0/4:0(Ke))
Exact Mass	410.1706 (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	C17H31O9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	NXQRFLDHNMTGCY-OAHLLOKOSA-N
InChI	InChI=1S/C17H31O9P/c1-2-3-4-5-6-7-8-10-16(19)24-13-15(14-25-27(21,22)23)26-17(20 )11-9-12-18/h12,15H,2-11,13-14H2,1H3,(H2,21,22,23)/t15-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)