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	LMGP20029ABZ
Common Name	PE(10:0/8:1(6E)(5Ke,8Ke))
Systematic Name	1-decanoyl-2-(5,8-dioxo-6E-octenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(18:1(Ke2)); PE(10:0/8:1(Ke2))
Exact Mass	521.2390 (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	C23H40NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	NOFYWLXOTZSWPC-XMZCSZCVSA-N
InChI	InChI=1S/C23H40NO10P/c1-2-3-4-5-6-7-8-13-22(27)31-18-21(19-33-35(29,30)32-17-15- 24)34-23(28)14-9-11-20(26)12-10-16-25/h10,12,16,21H,2-9,11,13-15,17-19,24H2,1H3, (H,29,30)/b12-10+/t21-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCC(=O)/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)