In-Silico Structure Database (LMISSD)
Common Name
TG(17:2(9Z,12Z)/20:2(11Z,14Z)/22:2(13Z,16Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(11Z,14Z-eicosadienoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol
LM ID
LMGL03011440
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
948.814590
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]
String Representations
InChiKey (Click to copy)
KMTBXRQAIWNQEE-AOOBCNDVSA-N
InChi (Click to copy)
InChI=1S/C62H108O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h15-20,24-29,59H,4-14,21-23,30-58H2,1-3H3/b18-15-,19-16-,20-17-,27-24-,28-25-,29-26-/t59-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
68
Rings
0
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1110.14
Topological Polar Surface Area
78.90
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
6
logP
20.23
Molar Refractivity
294.45