In-Silico Structure Database (LMISSD)

Common Name
TG(22:5(7Z,10Z,13Z,16Z,19Z)/20:0/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-2-eicosanoyl-3-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301HRJ6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1008.814590
Formula
C67H108O6
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)
AUCMUZWLJVDQBF-BJVWINIMSA-N
InChi (Click to copy)
InChI=1S/C67H108O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25,28-29,32-34,36-37,41-42,44-45,51,54,64H,4-6,9,12-15,18,21-24,26-27,30-31,35,38-40,43,46-50,52-53,55-63H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,32-29+,36-33-,37-34-,44-41-,45-42-,54-51-/t64-/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(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases