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	LMGP20029AFK
Common Name	PE(12:0/6:1(4E)(6Ke))
Systematic Name	1-dodecanoyl-2-(6-oxo-4E-hexenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(18:1(Ke)); PE(12:0/6:1(Ke))
Exact Mass	507.2597 (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	C23H42NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	UALDQGRSKRWYRO-QYFOZDBKSA-N
InChI	InChI=1S/C23H42NO9P/c1-2-3-4-5-6-7-8-9-11-14-22(26)30-19-21(20-32-34(28,29)31-18 -16-24)33-23(27)15-12-10-13-17-25/h10,13,17,21H,2-9,11-12,14-16,18-20,24H2,1H3,( H,28,29)/b13-10+/t21-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C/C=O)=O)COC(CCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)