In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9E,12E)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0)
Systematic Name
1-(9E,12E-octadecadienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-tetradecanoyl-sn-glycerol
LM ID
LMGL0301DDK6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
874.705040
Formula
C57H94O6
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)
IVRRJGRDYITNER-HXUWIYEFSA-N
InChi (Click to copy)
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-30-25-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24-26,28-30,33,36,42,45,54H,4-6,8-9,11-15,18,21-23,27,31-32,34-35,37-41,43-44,46-53H2,1-3H3/b10-7-,19-16-,20-17+,26-24-,29-28-,30-25+,36-33-,45-42-/t54-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C/C/C=C/CCCCC)=O

References

Other Databases