In-Silico Structure Database (LMISSD)

Common Name
TG(26:2(5Z,9Z)/22:4(7Z,10Z,13Z,16Z)/39:0)
Systematic Name
1-(5Z,9Z-hexacosadienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-nonatriacontanoyl-sn-glycerol
LM ID
LMGL0301JKNA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1341.252790
Formula
C90H164O6
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)
SFIMCXDVHSYCDG-DZTKLBIDSA-N
InChi (Click to copy)
InChI=1S/C90H164O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-40-41-42-43-44-45-46-47-48-49-50-52-54-57-59-62-65-68-71-74-77-80-83-89(92)95-86-87(96-90(93)84-81-78-75-72-69-66-63-60-55-33-30-27-24-21-18-15-12-9-6-3)85-94-88(91)82-79-76-73-70-67-64-61-58-56-53-51-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,55,58,60-61,66,69-70,73,87H,4-17,19-20,22-26,28-29,31-54,56-57,59,62-65,67-68,71-72,74-86H2,1-3H3/b21-18-,30-27-,60-55-,61-58-,69-66-,73-70-/t87-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)=O

References

Other Databases