In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/29:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-nonatriacontanoyl-2-nonacosanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
LM ID
LMGL0301LITA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1357.284090
Formula
C91H168O6
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)
ZJTBUDIAQJKUTH-WHBMWOCVSA-N
InChi (Click to copy)
InChI=1S/C91H168O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-42-43-44-45-46-47-48-49-50-52-53-55-57-60-63-66-69-72-75-78-81-84-90(93)96-87-88(86-95-89(92)83-80-77-74-71-68-65-62-59-30-27-24-21-18-15-12-9-6-3)97-91(94)85-82-79-76-73-70-67-64-61-58-56-54-51-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,62,65,71,74,88H,4-8,10-11,13-17,19-20,22-26,28-29,31-61,63-64,66-70,72-73,75-87H2,1-3H3/b12-9-,21-18-,30-27-,65-62-,74-71-/t88-/m0/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases