In-Silico Structure Database (LMISSD)

Common Name
TG(28:0/17:2(9Z,12Z)/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name
1-octacosanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL0301JSKG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1058.924140
Formula
C70H122O6
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)
MDZZKQRLGKHRKV-LSYPCJDOSA-N
InChi (Click to copy)
InChI=1S/C70H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-41-43-46-48-51-54-57-60-63-69(72)75-66-67(76-70(73)64-61-58-55-52-49-44-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-45-42-40-38-31-29-26-23-20-17-14-11-8-5-2/h15,17-18,20,24,26-27,29,38,40,45,47,53,56,67H,4-14,16,19,21-23,25,28,30-37,39,41-44,46,48-52,54-55,57-66H2,1-3H3/b18-15-,20-17-,27-24-,29-26-,40-38-,47-45-,56-53-/t67-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases