In-Silico Structure Database (LMISSD)

Common Name
TG(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/28:0)
Systematic Name
1-(5Z,8Z,11Z-eicosatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-octacosanoyl-sn-glycerol
LM ID
LMGL0301FLDG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1096.939790
Formula
C73H124O6
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)
XANKIMRUYHBEKV-DALGNOTGSA-N
InChi (Click to copy)
InChI=1S/C73H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-39-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-30,39,43-44,47,49,52-53,56,58,61,70H,4-7,9-10,12-16,18-19,21-25,28,31-38,40-42,45-46,48,50-51,54-55,57,59-60,62-69H2,1-3H3/b11-8-,20-17-,29-26-,30-27-,43-39-,47-44-,52-49-,56-53-,61-58-/t70-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O

References

Other Databases