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	LMGP02020011
Common Name	PE(O-18:0/18:0)
Systematic Name	1-octadecyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(O-36:0); PE(O-18:0/18:0)
Exact Mass	733.5985 (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	C41H84NO7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
PubChem Compound ID (CID)	-
InChIKey	QCPADKHVNCTIOO-RRHRGVEJSA-N
InChI	InChI=1S/C41H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(3 9-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4- 2/h40H,3-39,42H2,1-2H3,(H,44,45)/t40-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 50 Rings 0 Aromatic Rings 0 Rotatable Bonds 43   van der Waals Molecular Volume 807.58 Topological Polar Surface Area 117.31 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 7   logP 14.41 Molar Refractivity 213.40