In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9Z,11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/27:0)
Systematic Name
1-(9Z,11Z-octadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-heptacosanoyl-sn-glycerol
LM ID
LMGL0301DIYD
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1056.908490
Formula
C70H120O6
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)
JUSDCWUZHGSGAY-GWWGYZJNSA-N
InChi (Click to copy)
InChI=1S/C70H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-38-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-37-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,26-27,29,37,40-41,46,49,55,58,67H,4-7,9-10,12-16,18-19,22-23,25,28,30-36,38-39,42-45,47-48,50-54,56-57,59-66H2,1-3H3/b11-8-,20-17-,24-21-,29-26-,40-37-,41-27-,49-46-,58-55-/t67-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\C=C/CCCCCC)=O

References

Other Databases