In-Silico Structure Database (LMISSD)

Common Name
TG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/26:2(5E,9Z))
Systematic Name
1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(13Z,16Z-docosadienoyl)-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301HH5I
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1098.955440
Formula
C73H126O6
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)
KQKPGYZERPMCEM-SHNMVULVSA-N
InChi (Click to copy)
InChI=1S/C73H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(79-73(76)67-64-61-58-55-52-49-46-43-39-33-30-27-24-21-18-15-12-9-6-3)68-77-71(74)65-62-59-56-53-50-47-44-41-38-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29-30,38,41-42,45,47,50,54,57,70H,4-16,19,22-25,28,31-37,39-40,43-44,46,48-49,51-53,55-56,58-69H2,1-3H3/b20-17-,21-18-,29-26-,30-27-,41-38-,45-42-,50-47-,57-54+/t70-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases