In-Silico Structure Database (LMISSD)
Common Name
TG(17:0/22:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-heptadecanoyl-2-docosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL03011742
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
980.877190
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]
String Representations
InChiKey (Click to copy)
VXTSRUPFGUVBKR-GUBGQLFOSA-N
InChi (Click to copy)
InChI=1S/C64H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,32,34,39,42,61H,4-15,17-18,20-24,26-27,29-31,33,35-38,40-41,43-60H2,1-3H3/b19-16-,28-25-,34-32-,42-39-/t61-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
70
Rings
0
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1150.02
Topological Polar Surface Area
78.90
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
6
logP
21.46
Molar Refractivity
303.87