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	LMGP02010388
Common Name	PE(13:0/17:2(9Z,12Z))
Systematic Name	1-tridecanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(30:2); PE(13:0_17:2)
Exact Mass	659.4526 (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	C35H66NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	JWRHKXZBXQJLGO-GLOYYYSISA-N
InChI	InChI=1S/C35H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-35(38)44-33(32-4 3-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-14-12-10-8-6-4-2/h9,11,15-16,3 3H,3-8,10,12-14,17-32,36H2,1-2H3,(H,39,40)/b11-9-,16-15-/t33-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCCC)=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 35   van der Waals Molecular Volume 704.65 Topological Polar Surface Area 134.38 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 10.86 Molar Refractivity 185.16