In-Silico Structure Database (LMISSD)

Common Name
TG(26:0/16:1(7Z)/24:4(5Z,8Z,11Z,14Z))
Systematic Name
1-hexacosanoyl-2-(7Z-hexadecenoyl)-3-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-sn-glycerol
LM ID
LMGL0301IWE9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1048.939790
Formula
C69H124O6
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)
LGBDDGFRYGYBAC-LMEBJTCHSA-N
InChi (Click to copy)
InChI=1S/C69H124O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-38-40-42-45-47-50-53-56-59-62-68(71)74-65-66(75-69(72)63-60-57-54-51-48-43-24-21-18-15-12-9-6-3)64-73-67(70)61-58-55-52-49-46-44-41-39-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h28,30,35,37,41,43-44,48-49,52,66H,4-27,29,31-34,36,38-40,42,45-47,50-51,53-65H2,1-3H3/b30-28-,37-35-,44-41-,48-43-,52-49-/t66-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases