In-Silico Structure Database (LMISSD)

Common Name
TG(24:4(5Z,8Z,11Z,14Z)/22:2(13Z,16Z)/39:0)
Systematic Name
1-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-2-(13Z,16Z-docosadienoyl)-3-nonatriacontanoyl-sn-glycerol
LM ID
LMGL0301IOOT
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1313.221490
Formula
C88H160O6
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)
HTIPHDPWRWGKOZ-DPQGUBMWSA-N
InChi (Click to copy)
InChI=1S/C88H160O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-52-55-57-60-63-66-69-72-75-78-81-87(90)93-84-85(94-88(91)82-79-76-73-70-67-64-61-58-53-33-30-27-24-21-18-15-12-9-6-3)83-92-86(89)80-77-74-71-68-65-62-59-56-54-51-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,29-30,32,51,54,59,62,68,71,85H,4-17,19-20,22-26,28,31,33-50,52-53,55-58,60-61,63-67,69-70,72-84H2,1-3H3/b21-18-,30-27-,32-29-,54-51-,62-59-,71-68-/t85-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O

References

Other Databases