In-Silico Structure Database (LMISSD)

Common Name
TG(35:0/22:5(7Z,10Z,13Z,16Z,19Z)/20:3(5Z,8Z,11Z))
Systematic Name
1-pentatriacontanoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-3-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL0301KWK1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1197.064990
Formula
C80H140O6
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)
OIPOCRFSQIOKQB-MXPHHVRSSA-N
InChi (Click to copy)
InChI=1S/C80H140O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-70-73-79(82)85-76-77(75-84-78(81)72-69-66-63-60-57-54-51-48-30-27-24-21-18-15-12-9-6-3)86-80(83)74-71-68-65-62-59-56-53-50-46-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-30,46,50-51,54,56,59-60,63,77H,4-7,9-10,12-16,18-19,21-25,28,31-45,47-49,52-53,55,57-58,61-62,64-76H2,1-3H3/b11-8-,20-17-,29-26-,30-27-,50-46-,54-51-,59-56-,63-60-/t77-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases