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	LMGP02029AKX
Common Name	PE(O-16:1(9Z)/21:0)
Systematic Name	1-(9Z-hexadecenyl)-2-heneicosanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-37:1); PE(O-16:1/21:0)
Exact Mass	745.5985 (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	C42H84NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	ICRNCEMKJOWPHX-MITQYPHISA-N
InChI	InChI=1S/C42H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-42(4 4)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-18-16-14-12-10-8-6 -4-2/h14,16,41H,3-13,15,17-40,43H2,1-2H3,(H,45,46)/b16-14-/t41-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)