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	LMGP02039DEN
Common Name	PE(P-14:0/20:4(5E,8E,11E,14E))
Systematic Name	1-(1Z-tetradecenyl)-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(P-34:4); PE(P-14:0/20:4)
Exact Mass	695.4890 (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	C39H70NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
PubChem Compound ID (CID)	-
InChIKey	NBPYXZKBXHQGDZ-HIDMDFFASA-N
InChI	InChI=1S/C39H70NO7P/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/h11, 13,17-18,20-21,24,26,31,34,38H,3-10,12,14-16,19,22-23,25,27-30,32-33,35-37,40H2, 1-2H3,(H,42,43)/b13-11+,18-17+,21-20+,26-24+,34-31-/t38-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)CO/C=C\CCCCCCCCC CCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)