In-Silico Structure Database (LMISSD)

Common Name
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z))
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL0301H3YY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1034.830240
Formula
C69H110O6
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)
BVVQEHSVHVGOTI-QCULWLCOSA-N
InChi (Click to copy)
InChI=1S/C69H110O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-39-42-45-48-51-54-57-60-63-69(72)75-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-31,34-36,38,42,44-45,47,51,53-54,56,66H,4-7,9-10,12-16,19,22-25,32-33,37,39-41,43,46,48-50,52,55,57-65H2,1-3H3/b11-8-,20-17-,21-18-,29-26-,30-27-,31-28-,36-34-,38-35-,45-42-,47-44-,54-51-,56-53-/t66-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases