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	LMGP02039DDG
Common Name	PE(P-14:0/11:0)
Systematic Name	1-(1Z-tetradecenyl)-2-undecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(P-25:0); PE(P-14:0/11:0)
Exact Mass	577.4107 (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	C30H60NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
PubChem Compound ID (CID)	-
InChIKey	GVAPRIMZLDNVIP-BNUQERIUSA-N
InChI	InChI=1S/C30H60NO7P/c1-3-5-7-9-11-13-14-15-16-18-20-22-25-35-27-29(28-37-39(33,3 4)36-26-24-31)38-30(32)23-21-19-17-12-10-8-6-4-2/h22,25,29H,3-21,23-24,26-28,31H 2,1-2H3,(H,33,34)/b25-22-/t29-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)