In-Silico Structure Database (LMISSD)

Common Name
TG(O-22:0/22:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-docosanoyl-2-docosanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
LM ID
LMGL0302A57O
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1006.929225
Formula
C67H122O5
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]
Alkyldiacylglycerols [GL0302]

String Representations

InChiKey (Click to copy)
SUFXXYXZPMOVDO-RJMAOQOMSA-N
InChi (Click to copy)
InChI=1S/C67H122O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-62-70-63-65(64-71-66(68)60-57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)72-67(69)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,39,42,48,51,65H,4-8,10-11,13-17,19-20,22-26,28-29,31-38,40-41,43-47,49-50,52-64H2,1-3H3/b12-9-,21-18-,30-27-,42-39-,51-48-/t65-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCCCC

References

Other Databases