In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(7Z)/20:5(5Z,8Z,11Z,14Z,17Z)/18:2(6Z,9Z))
Systematic Name
1-(7Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(6Z,9Z-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301APCI
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)
ROTBIHGFZZZCFZ-SVCWMHBESA-N
InChi (Click to copy)
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-27,29-31,33-35,38-39,42,54H,4-6,8-9,11-15,17-18,20-24,28,32,36-37,40-41,43-53H2,1-3H3/b10-7-,19-16-,27-25-,29-26-,33-30-,34-31-,38-35-,42-39-/t54-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCC/C=C\CCCCCCCC)=O

References

Other Databases