In-Silico Structure Database (LMISSD)

Common Name
TG(26:0/17:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name
1-hexacosanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL0301IWOA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1030.892840
Formula
C68H118O6
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)
LFARDJQIZKXWCE-NGNGCFFHSA-N
InChi (Click to copy)
InChI=1S/C68H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-37-39-41-44-46-49-52-55-58-61-67(70)73-64-65(74-68(71)62-59-56-53-50-47-42-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-43-40-38-36-31-29-26-23-20-17-14-11-8-5-2/h15,17-18,20,24,26-27,29,36,38,43,45,51,54,65H,4-14,16,19,21-23,25,28,30-35,37,39-42,44,46-50,52-53,55-64H2,1-3H3/b18-15-,20-17-,27-24-,29-26-,38-36-,45-43-,54-51-/t65-/m0/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases