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	LMGP02029ABC
Common Name	PE(O-14:0/20:1(13E))
Systematic Name	1-tetradecyl-2-(13E-eicosenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-34:1); PE(O-14:0/20:1)
Exact Mass	703.5516 (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	C39H78NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	JMGWPZNSDACQQL-VKRSTVLDSA-N
InChI	InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-39(41)4 7-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-16-14-12-10-8-6-4-2/h13, 15,38H,3-12,14,16-37,40H2,1-2H3,(H,42,43)/b15-13+/t38-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCC/C=C/CCCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)