In-Silico Structure Database (LMISSD)

Common Name
TG(20:5(5Z,8Z,11Z,14Z,17Z)/22:2(13Z,16Z)/19:0)
Systematic Name
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(13Z,16Z-docosadienoyl)-3-nonadecanoyl-sn-glycerol
LM ID
LMGL0301GRJS
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
974.830240
Formula
C64H110O6
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)
IEUZACPVKVKKFJ-UHPFSBOTSA-N
InChi (Click to copy)
InChI=1S/C64H110O6/c1-4-7-10-13-16-19-22-25-28-31-32-34-37-40-43-46-49-52-55-58-64(67)70-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28-29,36,39,45,48,61H,4-7,9-10,12-15,18,21-24,27,30-35,37-38,40-44,46-47,49-60H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,29-26-,39-36-,48-45-/t61-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases