In-Silico Structure Database (LMISSD)

Common Name
TG(25:0/35:0/20:4(5Z,8Z,10E,14Z))
Systematic Name
1-pentacosanoyl-2-pentatriacontanoyl-3-(5Z,8Z,10E,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301IVIH
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1247.174540
Formula
C83H154O6
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)
OPKONSZGHDRPHO-NPYICPCHSA-N
InChi (Click to copy)
InChI=1S/C83H154O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-39-40-41-42-43-44-45-46-48-50-53-56-59-62-65-68-71-74-77-83(86)89-80(78-87-81(84)75-72-69-66-63-60-57-54-51-30-27-24-21-18-15-12-9-6-3)79-88-82(85)76-73-70-67-64-61-58-55-52-49-47-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,30,51,54,57,63,66,80H,4-17,19-20,22-29,31-50,52-53,55-56,58-62,64-65,67-79H2,1-3H3/b21-18-,51-30+,57-54-,66-63-/t80-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases