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	LMGP02010680
Common Name	PE(18:3(6Z,9Z,12Z)/13:0)
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl)-2-tridecanoyl-sn-glycero-3-phosphoethanolamine
Synonyms	PE(31:3); PE(13:0_18:3)
Exact Mass	671.4526 (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	C36H66NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	DVGCWJWWRZDKCT-MZTBMDAMSA-N
InChI	InChI=1S/C36H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-35(38)42-32-3 4(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-20-14-12-10-8-6-4-2/h11,13,16- 17,19,21,34H,3-10,12,14-15,18,20,22-33,37H2,1-2H3,(H,40,41)/b13-11-,17-16-,21-19 -/t34-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 46 Rings 0 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 719.31 Topological Polar Surface Area 134.38 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 11.03 Molar Refractivity 189.68