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	LMGP02020068
Common Name	PE(O-20:0/17:0)
Systematic Name	1-eicosyl-2-heptadecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-37:0); PE(O-20:0/17:0)
Exact Mass	747.6142 (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	C42H86NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	WMJCFHRUTLQKLD-VQJSHJPSSA-N
InChI	InChI=1S/C42H86NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37-47-3 9-41(40-49-51(45,46)48-38-36-43)50-42(44)35-33-31-29-27-25-23-18-16-14-12-10-8-6 -4-2/h41H,3-40,43H2,1-2H3,(H,45,46)/t41-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 51 Rings 0 Aromatic Rings 0 Rotatable Bonds 44   van der Waals Molecular Volume 824.88 Topological Polar Surface Area 117.31 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 14.80 Molar Refractivity 218.02