In-Silico Structure Database (LMISSD)

Common Name
TG(28:0/20:3(5Z,8Z,11Z)/20:4(5Z,8Z,10E,14Z))
Systematic Name
1-octacosanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-3-(5Z,8Z,10E,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301JUE0
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1072.939790
Formula
C71H124O6
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)
WJQDPURIEZGQQG-CHCHAQBDSA-N
InChi (Click to copy)
InChI=1S/C71H124O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-40-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-29-26-23-20-17-14-11-8-5-2/h17,20,27,29-30,39,42,44-45,47,51,53-54,56,68H,4-16,18-19,21-26,28,31-38,40-41,43,46,48-50,52,55,57-67H2,1-3H3/b20-17-,30-27-,39-29+,45-42-,47-44-,54-51-,56-53-/t68-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases