In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(2E,4E)/14:0/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-(2E,4E-octadecadienoyl)-2-tetradecanoyl-3-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301CT5S
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
874.705040
Formula
C57H94O6
Predict MS/MS spectrum ([M+NH4]+)
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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)
CFJQEWNWBIJMAD-XYANYKCWSA-N
InChi (Click to copy)
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-35-32-30-25-23-20-17-14-11-8-5-2/h7,10,16,19,26-29,33,36,40-41,43-44,46,49,54H,4-6,8-9,11-15,17-18,20-25,30-32,34-35,37-39,42,45,47-48,50-53H2,1-3H3/b10-7-,19-16-,27-26+,29-28-,36-33-,43-40+,44-41-,49-46+/t54-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(/C=C/C=C/CCCCCCCCCCCCC)=O

References

Other Databases