In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9E,11E)/14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9E,11E-octadecadienoyl)-2-tetradecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301C4SJ
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)
YNPWHLJOUNUZIS-AXCUGYAWSA-N
InChi (Click to copy)
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-35-32-30-25-23-20-17-14-11-8-5-2/h7,10,16,19-20,23-26,28-30,33,36,41,44,54H,4-6,8-9,11-15,17-18,21-22,27,31-32,34-35,37-40,42-43,45-53H2,1-3H3/b10-7-,19-16-,23-20+,26-24-,29-28-,30-25+,36-33-,44-41-/t54-/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(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C=C/CCCCCC)=O

References

Other Databases