In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9Z,12Z)/39:0/24:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-nonatriacontanoyl-3-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-sn-glycerol
LM ID
LMGL0301DPQK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1257.158890
Formula
C84H152O6
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)
GKQWSZSNMXCUQO-JSKTUYMESA-N
InChi (Click to copy)
InChI=1S/C84H152O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-54-57-60-63-66-69-72-75-78-84(87)90-81(79-88-82(85)76-73-70-67-64-61-58-55-27-24-21-18-15-12-9-6-3)80-89-83(86)77-74-71-68-65-62-59-56-53-51-49-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,29,31,49,51,55-56,59,65,68,81H,4-17,19-20,22-26,28,30,32-48,50,52-54,57-58,60-64,66-67,69-80H2,1-3H3/b21-18-,31-29-,51-49-,55-27-,59-56-,68-65-/t81-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases