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	LMGP02069AAJ
Common Name	LPE(O-20:1(9Z)/0:0)
Systematic Name	1-(9Z-eicosenyl)-sn-glycero-3-phosphoethanolamine
Synonyms	-
Exact Mass	493.3532 (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	C25H52NO6P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Monoalkylglycerophosphoethanolamines [GP0206]
PubChem Compound ID (CID)	-
InChIKey	SHCNDCAZYIGKRW-OKFWSBNLSA-N
InChI	InChI=1S/C25H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-23-25 (27)24-32-33(28,29)31-22-20-26/h11-12,25,27H,2-10,13-24,26H2,1H3,(H,28,29)/b12-1 1-/t25-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(O)COCCCCCCCC/C=CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)