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	LMGP02039DDP
Common Name	PE(P-14:0/16:1(9Z))
Systematic Name	1-(1Z-tetradecenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(P-30:1); PE(P-14:0/16:1)
Exact Mass	645.4733 (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	C35H68NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
PubChem Compound ID (CID)	-
InChIKey	HOFUSLVDRFJLRB-FGPHXRKNSA-N
InChI	InChI=1S/C35H68NO7P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35(37)43-34(33-42-4 4(38,39)41-31-29-36)32-40-30-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,27,30,34H ,3-12,14,16-26,28-29,31-33,36H2,1-2H3,(H,38,39)/b15-13-,30-27-/t34-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)