In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-dodecanoyl-2-(9Z-octadecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03013481
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
848.689390
Formula
C55H92O6
Predict MS/MS spectrum ([M+NH4]+)
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
RCLLEISBTGAVOK-IEUBZPOASA-N
InChi (Click to copy)
InChI=1S/C55H92O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-24-22-20-17-14-11-8-5-2/h7,10,16,19,23-25,27-29,31,33,39,42,52H,4-6,8-9,11-15,17-18,20-22,26,30,32,34-38,40-41,43-51H2,1-3H3/b10-7-,19-16-,25-23-,28-27-,29-24-,33-31-,42-39-/t52-/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(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 986.40
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.28
Molar Refractivity 262.04