In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/18:3(6Z,9Z,12Z)/26:2(5E,9Z))
Systematic Name
1-nonatriacontanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301LF4X
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1287.205840
Formula
C86H158O6
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)
IRUHZCIGHBPQDJ-WHZXXUGXSA-N
InChi (Click to copy)
InChI=1S/C86H158O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-54-56-59-61-64-67-70-73-76-79-85(88)91-82-83(92-86(89)80-77-74-71-68-65-62-57-27-24-21-18-15-12-9-6-3)81-90-84(87)78-75-72-69-66-63-60-58-55-53-51-49-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,55,57-58,65-66,68-69,83H,4-17,19-20,22-26,28-54,56,59-64,67,70-82H2,1-3H3/b21-18-,57-27-,58-55-,68-65-,69-66+/t83-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases