In-Silico Structure Database (LMISSD)
Common Name
TG(13:0/14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-tridecanoyl-2-tetradecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03013701
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
808.658090
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]
String Representations
InChiKey (Click to copy)
UXWHZQXWGKQOSX-AEPCRGQGSA-N
InChi (Click to copy)
InChI=1S/C52H88O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-31-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-30-20-17-14-11-8-5-2/h7,10,16,19,23-24,26-27,29,31,36,39,49H,4-6,8-9,11-15,17-18,20-22,25,28,30,32-35,37-38,40-48H2,1-3H3/b10-7-,19-16-,24-23-,27-26-,31-29-,39-36-/t49-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
937.14
Topological Polar Surface Area
78.90
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
6
logP
16.33
Molar Refractivity
248.28