In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9E,12E)/26:2(5E,9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9E,12E-octadecadienoyl)-2-(5Z,9E-hexacosadienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301DD45
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1038.861540
Formula
C69H114O6
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)
MNDCSJZIWMDTDO-BWCQVUIOSA-N
InChi (Click to copy)
InChI=1S/C69H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-37-39-42-45-48-51-54-57-60-63-69(72)75-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-36-31-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,29,36,38-40,42,44,47,51,53-54,56,66H,4-7,9-10,12-16,19,22-25,28,30-35,37,41,43,45-46,48-50,52,55,57-65H2,1-3H3/b11-8-,20-17-,21-18+,29-26-,38-36-,40-27+,42-39-,47-44-,54-51+,56-53-/t66-/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(CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C/C=C/CCCCC)=O

References

Other Databases