In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9E,12E)/16:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(9E,12E-octadecadienoyl)-2-(9Z-hexadecenoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
LM ID
LMGL0301DAHH
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)
VFNPEFYZEZDKCL-AAYYZJHBSA-N
InChi (Click to copy)
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-21,24-27,29-30,33,38,41,54H,4-6,8-9,11-15,18,22-23,28,31-32,34-37,39-40,42-53H2,1-3H3/b10-7-,19-16-,20-17+,24-21-,27-25-,29-26+,33-30-,41-38-/t54-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCC/C=C/C/C=C/CCCCC)=O

References

Other Databases