In-Silico Structure Database (LMISSD)

Common Name
TG(22:6(4Z,7Z,10Z,12E,16Z,19Z)/30:0/33:0)
Systematic Name
1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-2-triacontanoyl-3-tritriacontanoyl-sn-glycerol
LM ID
LMGL0301HZBN
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1313.221490
Formula
C88H160O6
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)
DVFWHINKUHDMMS-FZWMATEXSA-N
InChi (Click to copy)
InChI=1S/C88H160O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-43-44-46-47-49-51-54-57-60-63-66-69-72-75-78-81-87(90)93-84-85(83-92-86(89)80-77-74-71-68-65-62-59-56-53-33-30-27-24-21-18-15-12-9-6-3)94-88(91)82-79-76-73-70-67-64-61-58-55-52-50-48-45-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,30,33,53,56,62,65,71,74,85H,4-8,10-11,13-17,19-20,22-29,31-32,34-52,54-55,57-61,63-64,66-70,72-73,75-84H2,1-3H3/b12-9-,21-18-,33-30+,56-53-,65-62-,74-71-/t85-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O

References

Other Databases