In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(5E,8E,11E,14E)/22:5(7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))
Systematic Name
1-(5E,8E,11E,14E-eicosatetraenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL0301FVUR
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
978.767640
Formula
C65H102O6
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)
CQKHWQRBCVXSJK-GBFBDHJESA-N
InChi (Click to copy)
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-38-41-44-47-50-53-56-59-65(68)71-62(60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3/h7,10,16-17,19-20,25-30,32,35-37,39-41,44-46,48-49,62H,4-6,8-9,11-15,18,21-24,31,33-34,38,42-43,47,50-61H2,1-3H3/b10-7-,19-16-,20-17+,28-25-,29-26+,30-27-,35-32-,39-36+,40-37-,44-41-,48-45+,49-46-/t62-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O

References

Other Databases