In-Silico Structure Database (LMISSD)

Common Name
TG(22:6(4Z,7Z,10Z,12E,16Z,19Z)/17:2(9Z,12Z)/28:0)
Systematic Name
1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-2-(9Z,12Z-heptadecadienoyl)-3-octacosanoyl-sn-glycerol
LM ID
LMGL0301HVG6
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)
IOMJDCSHBQOJEB-XQGAJOTLSA-N
InChi (Click to copy)
InChI=1S/C70H120O6/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/h8,11,15,17-18,20,24,27,29,31,38,40,45,47,53,56,67H,4-7,9-10,12-14,16,19,21-23,25-26,28,30,32-37,39,41-44,46,48-52,54-55,57-66H2,1-3H3/b11-8-,18-15-,20-17-,27-24-,31-29+,40-38-,47-45-,56-53-/t67-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O

References

Other Databases