In-Silico Structure Database (LMISSD)

Common Name
TG(20:5(5Z,8Z,11Z,14Z,17Z)/14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-tetradecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301GOC7
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
896.689390
Formula
C59H92O6
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)
UBJWBYMIJGKEAJ-APDMTIEYSA-N
InChi (Click to copy)
InChI=1S/C59H92O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-38-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-36-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,29,31-32,34-35,38-39,42-43,46,56H,4-6,9,12-15,18,21-23,28,30,33,36-37,40-41,44-45,47-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,31-29-,34-32-,38-35-,42-39-,46-43-/t56-/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(CCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases