In-Silico Structure Database (LMISSD)

Common Name
TG(22:6(4Z,7Z,10Z,12E,16Z,19Z)/18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z))
Systematic Name
1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL0301HWJK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
950.736340
Formula
C63H98O6
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)
VRGXYUSNRIEBHB-BEMAAAIJSA-N
InChi (Click to copy)
InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,26-31,33-35,37-38,41-43,45-47,50,60H,4-6,8-9,11-15,17,20,22-25,32,36,39-40,44,48-49,51-59H2,1-3H3/b10-7-,19-16-,21-18-,29-26-,30-28+,33-31-,34-27-,37-35-,41-38-,45-42-,46-43-,50-47-/t60-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O

References

Other Databases