In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)/18:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-3-octadecanoyl-sn-glycerol
LM ID
LMGL0301AU50
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
904.751990
Formula
C59H100O6
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)
MRSXTEVJGNDMHJ-ONCBTBGISA-N
InChi (Click to copy)
InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24,27-30,35,38,44,47,56H,4-6,8-9,11-15,17-18,20,22-23,25-26,31-34,36-37,39-43,45-46,48-55H2,1-3H3/b10-7-,19-16-,24-21-,28-27+,30-29-,38-35-,47-44-/t56-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases