In-Silico Structure Database (LMISSD)

Common Name
TG(22:6(4Z,7Z,10Z,12E,16Z,19Z)/24:0/18:3(9Z,12Z,15Z))
Systematic Name
1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-2-tetracosanoyl-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL0301HYIQ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1012.845890
Formula
C67H112O6
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)
QZTPJMPCARDXBX-WSPQWUPZSA-N
InChi (Click to copy)
InChI=1S/C67H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-43-46-49-52-55-58-61-67(70)73-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,27,29,31,34,36,38,42,45,51,54,64H,4-7,10,13-16,19,22-26,28,30,32-33,35,37,39-41,43-44,46-50,52-53,55-63H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,31-29+,36-34-,38-27-,45-42-,54-51-/t64-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O

References

Other Databases