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	LMGP02029AKT
Common Name	PE(O-16:1(9Z)/20:4(5Z,8Z,11Z,14Z))
Systematic Name	1-(9Z-hexadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(O-36:5); PE(O-16:1/20:4)
Exact Mass	723.5203 (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	C41H74NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	LFBGLLGLBOOOOV-YAJGYPFUSA-N
InChI	InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)4 9-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4- 2/h11,13-14,16-17,19,21-22,26,28,40H,3-10,12,15,18,20,23-25,27,29-39,42H2,1-2H3, (H,44,45)/b13-11-,16-14-,19-17-,22-21-,28-26-/t40-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCC/C=C\C CCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)