In-Silico Structure Database (LMISSD)

Common Name
TG(20:3(5Z,8Z,11Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)/17:2(9Z,12Z))
Systematic Name
1-(5Z,8Z,11Z-eicosatrienoyl)-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
LM ID
LMGL0301FK9J
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
938.736340
Formula
C62H98O6
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)
IDOCBQNXXMHOBK-AISABISYSA-N
InChi (Click to copy)
InChI=1S/C62H98O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24,26-31,33-34,37-38,41,43,46-47,50,59H,4-6,8-9,11-14,17,20-23,25,32,35-36,39-40,42,44-45,48-49,51-58H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,29-26-,30-28+,33-31-,37-34-,41-38-,46-43-,50-47-/t59-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O

References

Other Databases