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	LMGP02029ATN
Common Name	PE(O-20:0/18:4(9E,11E,13E,15E))
Systematic Name	1-eicosyl-2-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(O-38:4); PE(O-20:0/18:4)
Exact Mass	753.5672 (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	C43H80NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	XGHLIDQUJYBRKO-XRNPRCEOSA-N
InChI	InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-4 0-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10- 8-6-4-2/h6,8,10,12,14,16,18,22,42H,3-5,7,9,11,13,15,17,19-21,23-41,44H2,1-2H3,(H ,46,47)/b8-6+,12-10+,16-14+,22-18+/t42-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)COCCCCCCCCCCCCCCCCCCC C
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)