In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/26:2(5Z,9Z)/20:2(11Z,14Z))
Systematic Name
1-nonatriacontanoyl-2-(5Z,9Z-hexacosadienoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL0301LIL3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1317.252790
Formula
C88H164O6
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)
ADJGQJCARRMWCC-SKUXZOCISA-N
InChi (Click to copy)
InChI=1S/C88H164O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-39-40-41-42-43-44-45-46-47-48-49-51-52-54-57-60-63-66-69-72-75-78-81-87(90)93-84-85(83-92-86(89)80-77-74-71-68-65-62-59-56-30-27-24-21-18-15-12-9-6-3)94-88(91)82-79-76-73-70-67-64-61-58-55-53-50-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,58,61,70,73,85H,4-17,19-20,22-26,28-29,31-57,59-60,62-69,71-72,74-84H2,1-3H3/b21-18-,30-27-,61-58-,73-70-/t85-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases