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	LMGP20029ABY
Common Name	PE(10:0/8:0(8OH,8Ke))
Systematic Name	1-decanoyl-2-(8-Carboxy-heptanoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(18:0(OH,Ke)); PE(10:0/8:0(OH,Ke))
Exact Mass	525.2703 (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	C23H44NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	MKYJMRDNBNHJIO-HXUWFJFHSA-N
InChI	InChI=1S/C23H44NO10P/c1-2-3-4-5-6-7-11-14-22(27)31-18-20(19-33-35(29,30)32-17-16 -24)34-23(28)15-12-9-8-10-13-21(25)26/h20H,2-19,24H2,1H3,(H,25,26)(H,29,30)/t20- /m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)