In-Silico Structure Database (LMISSD)
Common Name
TG(12:0/17:2(9Z,12Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-dodecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL03013430
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
810.673740
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]
String Representations
InChiKey (Click to copy)
GNCUUJQEVRVMCS-FWUIIORRSA-N
InChi (Click to copy)
InChI=1S/C52H90O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-24-22-20-17-14-11-8-5-2/h14,16-17,19,22-25,27,29,49H,4-13,15,18,20-21,26,28,30-48H2,1-3H3/b17-14-,19-16-,24-22-,25-23-,29-27-/t49-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
0
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
939.78
Topological Polar Surface Area
78.90
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
6
logP
16.55
Molar Refractivity
248.37