In-Silico Structure Database (LMISSD)

Common Name
TG(27:0/18:2(9E,11E)/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-heptacosanoyl-2-(9E,11E-octadecadienoyl)-3-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301JN24
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1056.908490
Formula
C70H120O6
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)
TZXOTMXICKUTMA-WJJPVJTASA-N
InChi (Click to copy)
InChI=1S/C70H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-38-40-43-45-48-51-54-57-60-63-69(72)75-66-67(76-70(73)64-61-58-55-52-49-46-41-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-42-39-37-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20-21,24,27,29,31,37,39,41,44,47,53,56,67H,4-7,9-10,12-16,18-19,22-23,25-26,28,30,32-36,38,40,42-43,45-46,48-52,54-55,57-66H2,1-3H3/b11-8-,20-17-,24-21+,31-29+,39-37-,41-27+,47-44-,56-53-/t67-/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(CCCCCCC/C=C/C=C/CCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases