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	LMGP02039AM1
Common Name	PE(P-18:1(9Z)/20:4(5E,8E,11E,14E))
Systematic Name	1-(1Z,9Z-octadecadienyl)-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(P-38:5); PE(P-18:1/20:4)
Exact Mass	749.5359 (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	C43H76NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]
PubChem Compound ID (CID)	-
InChIKey	XWVCHGXTKMKQBL-KOKXZZIASA-N
InChI	InChI=1S/C43H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)5 1-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10- 8-6-4-2/h11,13,17-20,22,24,28,30,35,38,42H,3-10,12,14-16,21,23,25-27,29,31-34,36 -37,39-41,44H2,1-2H3,(H,46,47)/b13-11+,19-17+,20-18-,24-22+,30-28+,38-35-/t42-/m 1/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\CCCCCC/C= C\CCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)