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	LMGP02079AAK
Common Name	LPE(P-22:0/0:0)
Systematic Name	1-(1Z-docosenyl)-sn-glycero-3-phosphoethanolamine
Synonyms	-
Exact Mass	521.3845 (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	C27H56NO6P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1Z-alkenylglycerophosphoethanolamines [GP0207]
PubChem Compound ID (CID)	-
InChIKey	PCTPCOLACXYZGH-DLVYQMSQSA-N
InChI	InChI=1S/C27H56NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32 -25-27(29)26-34-35(30,31)33-24-22-28/h21,23,27,29H,2-20,22,24-26,28H2,1H3,(H,30, 31)/b23-21-/t27-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(O)CO/C=CCCCCCCCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)