In-Silico Structure Database (LMISSD)

Common Name
TG(36:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/36:0)
Systematic Name
1,3-di-hexatriacontanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301K111
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1439.362340
Formula
C97H178O6
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)
XAERTTIEDZLTCB-WFIAAEHMSA-N
InChi (Click to copy)
InChI=1S/C97H178O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-46-48-50-52-54-56-58-60-63-65-68-71-74-77-80-83-86-89-95(98)101-92-94(103-97(100)91-88-85-82-79-76-73-70-67-62-33-30-27-24-21-18-15-12-9-6-3)93-102-96(99)90-87-84-81-78-75-72-69-66-64-61-59-57-55-53-51-49-47-45-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,62,67,73,76,82,85,94H,4-8,10-11,13-17,19-20,22-26,28-29,31-61,63-66,68-72,74-75,77-81,83-84,86-93H2,1-3H3/b12-9-,21-18-,30-27-,67-62-,76-73-,85-82-
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases