In-Silico Structure Database (LMISSD)

Common Name
TG(22:5(4Z,7Z,10Z,13Z,16Z)/18:1(11E)/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-(11E-octadecenoyl)-3-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301HKYP
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)
ATIGWHIDEYMTGR-WOYKBKBRSA-N
InChi (Click to copy)
InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-21,24,26,28-30,32-35,39-40,42-43,48-49,51-52,62H,4-6,8-9,11-15,18,22-23,25,27,31,36-38,41,44-47,50,53-61H2,1-3H3/b10-7-,19-16-,20-17-,24-21+,29-26-,30-28+,34-32-,35-33-,42-39-,43-40-,51-48-,52-49-/t62-/m0/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCC/C=C/CCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases