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	LMGP02010435
Common Name	PE(14:1(9Z)/18:3(6Z,9Z,12Z))
Systematic Name	1-(9Z-tetradecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3- phosphoethanolamine
Synonyms	PE(32:4); PE(14:1_18:3)
Exact Mass	683.4526 (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	C37H66NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoethanolamines [GP02]
Sub Class	Diacylglycerophosphoethanolamines [GP0201]
PubChem Compound ID (CID)	-
InChIKey	GRLZPNRSNNMVHX-JFWNZQDJSA-N
InChI	InChI=1S/C37H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(3 4-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13, 16-17,20,22,35H,3-9,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/b12-10-,13-11-,17- 16-,22-20-/t35-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC) =O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 47 Rings 0 Aromatic Rings 0 Rotatable Bonds 35   van der Waals Molecular Volume 733.97 Topological Polar Surface Area 134.38 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 8   logP 11.20 Molar Refractivity 194.21