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	LMGP20069AG9
Common Name	PG(13:0/4:0(4Ke))
Systematic Name	1-tridecanoyl-2-(4-oxobutyryl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(17:0(Ke)); PG(13:0/4:0(Ke))
Exact Mass	526.2543 (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	C23H43O11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	PEXMXCPQXIPFCM-LEWJYISDSA-N
InChI	InChI=1S/C23H43O11P/c1-2-3-4-5-6-7-8-9-10-11-13-22(27)31-18-21(34-23(28)14-12-15 -24)19-33-35(29,30)32-17-20(26)16-25/h15,20-21,25-26H,2-14,16-19H2,1H3,(H,29,30) /t20-,21+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC=O)=O)COC(CCCCCCCCCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)