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	LMGP02029AAY
Common Name	PE(O-14:0/18:2(2E,4E))
Systematic Name	1-tetradecyl-2-(2E,4E-octadecadienoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-32:2); PE(O-14:0/18:2)
Exact Mass	673.5046 (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	C37H72NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	HRUQGJCVFPQDOH-BGYRLJILSA-N
InChI	InChI=1S/C37H72NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-37(39)45-36(3 5-44-46(40,41)43-33-31-38)34-42-32-29-27-25-23-21-16-14-12-10-8-6-4-2/h24,26,28, 30,36H,3-23,25,27,29,31-35,38H2,1-2H3,(H,40,41)/b26-24+,30-28+/t36-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)