In-Silico Structure Database (LMISSD)

Common Name
TG(20:3(5Z,8Z,11Z)/18:2(2E,4E)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(5Z,8Z,11Z-eicosatrienoyl)-2-(2E,4E-octadecadienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301FI4F
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
952.751990
Formula
C63H100O6
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)
LQXSCAKJRKJGQX-GENFFQJUSA-N
InChi (Click to copy)
InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,31,33,35,37-38,41,43,46-48,50-51,54,57,60H,4-6,8-9,11-15,17-18,20-24,27,30,32,34,36,39-40,42,44-45,49,52-53,55-56,58-59H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,33-31-,37-35-,41-38-,46-43-,50-47-,51-48+,57-54+/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O

References

Other Databases