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	LMGP02010106
Common Name	PE(15:0/15:0)
Systematic Name	1-2-di-pentadecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(30:0); PE(15:0/15:0)
Exact Mass	663.4839 (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	C35H70NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	SKVKIGSFTGVBOX-MGBGTMOVSA-N
InChI	InChI=1S/C35H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(37)41-31-33(32-43-4 5(39,40)42-30-29-36)44-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32,36H 2,1-2H3,(H,39,40)/t33-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 45 Rings 0 Aromatic Rings 0 Rotatable Bonds 37   van der Waals Molecular Volume 709.93 Topological Polar Surface Area 134.38 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 9   logP 11.31 Molar Refractivity 185.35