In-Silico Structure Database (LMISSD)

Common Name
TG(24:4(5Z,8Z,11Z,14Z)/35:0/28:0)
Systematic Name
1-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-2-pentatriacontanoyl-3-octacosanoyl-sn-glycerol
LM ID
LMGL0301IP7U
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1345.284090
Formula
C90H168O6
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)
QHKVLRWQDOCSNZ-DZYVVDRVSA-N
InChi (Click to copy)
InChI=1S/C90H168O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-39-41-42-43-44-45-46-47-49-51-54-57-60-63-66-69-72-75-78-81-84-90(93)96-87(85-94-88(91)82-79-76-73-70-67-64-61-58-55-52-36-33-30-27-24-21-18-15-12-9-6-3)86-95-89(92)83-80-77-74-71-68-65-62-59-56-53-50-48-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h30,33,52,55,61,64,70,73,87H,4-29,31-32,34-51,53-54,56-60,62-63,65-69,71-72,74-86H2,1-3H3/b33-30-,55-52-,64-61-,73-70-/t87-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O

References

Other Databases