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	LMGP02029AIQ
Common Name	PE(O-16:1(11Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name	1-(11Z-hexadecenyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(O-38:5); PE(O-16:1/22:4)
Exact Mass	751.5516 (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	C43H78NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	SGLUBOWQACXGTG-YHOPVQSUSA-N
InChI	InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-4 3(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10- 8-6-4-2/h10-13,17,19,21-22,24,26,42H,3-9,14-16,18,20,23,25,27-41,44H2,1-2H3,(H,4 6,47)/b12-10-,13-11-,19-17-,22-21-,26-24-/t42-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCC/C =C\CCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)