In-Silico Structure Database (LMISSD)

Common Name
TG(20:1(11E)/22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(11E-eicosenoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301EO91
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1006.798940
Formula
C67H106O6
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)
LFIZKRXPRCGTCX-MGBKVZQQSA-N
InChi (Click to copy)
InChI=1S/C67H106O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-30,33-34,36-37,42-43,45-46,51-52,54-55,64H,4-6,8-9,11-15,18,21-24,31-32,35,38-41,44,47-50,53,56-63H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,30-27+,36-33-,37-34-,45-42-,46-43-,54-51-,55-52-/t64-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCC/C=C/CCCCCCCC)=O

References

Other Databases