In-Silico Structure Database (LMISSD)

Common Name
TG(38:0/26:1(5Z)/18:2(6Z,9Z))
Systematic Name
1-octatriacontanoyl-2-(5Z-hexacosenoyl)-3-(6Z,9Z-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301LC3E
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1277.221490
Formula
C85H160O6
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)
BNUDJEMOOUFMIZ-RLCNDZOYSA-N
InChi (Click to copy)
InChI=1S/C85H160O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-40-41-42-43-44-45-46-47-49-50-52-54-57-60-63-66-69-72-75-78-84(87)90-81-82(80-89-83(86)77-74-71-68-65-62-59-56-27-24-21-18-15-12-9-6-3)91-85(88)79-76-73-70-67-64-61-58-55-53-51-48-35-33-31-29-26-23-20-17-14-11-8-5-2/h27,56,62,65,67,70,82H,4-26,28-55,57-61,63-64,66,68-69,71-81H2,1-3H3/b56-27-,65-62-,70-67-/t82-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCC/C=C\CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases