In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(17Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)/28:0)
Systematic Name
1-(13Z-octadecenoyl)-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-3-octacosanoyl-sn-glycerol
LM ID
LMGL0301B1QH
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1072.939790
Formula
C71H124O6
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)
ZLLZIMLGRJMJIY-LRHQJZTNSA-N
InChi (Click to copy)
InChI=1S/C71H124O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-38-31-29-26-23-20-17-14-11-8-5-2/h6,8,11,17,20,29,31,38,41,47,50,56,59,68H,3-5,7,9-10,12-16,18-19,21-28,30,32-37,39-40,42-46,48-49,51-55,57-58,60-67H2,1-2H3/b11-8-,20-17-,31-29+,41-38-,50-47-,59-56-/t68-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCC=C)=O

References

Other Databases