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	LMGL01010027
Common Name	MG(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
Systematic Name	2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
Synonyms	MG(22:6); MG(22:6)
Exact Mass	402.2770 (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	C25H38O4
Category	Glycerolipids [GL]
Main Class	Monoradylglycerols [GL01]
Sub Class	Monoacylglycerols [GL0101]
PubChem Compound ID (CID)	-
InChIKey	NHNGEAQTTQPSCX-KUBAVDMBSA-N
InChI	InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)2 9-24(22-26)23-27/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H 2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
SMILES	OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 29 Rings 0 Aromatic Rings 0 Rotatable Bonds 18   van der Waals Molecular Volume 457.74 Topological Polar Surface Area 66.76 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 4   logP 6.22 Molar Refractivity 122.99