In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/36:0/24:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-hexatriacontanoyl-3-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-sn-glycerol
LM ID
LMGL0301AWJS
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1189.096290
Formula
C79H144O6
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)
QNOLEDJGMROKJL-RYGYIVMFSA-N
InChi (Click to copy)
InChI=1S/C79H144O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-55-58-61-64-67-70-73-79(82)85-76(74-83-77(80)71-68-65-62-59-56-53-24-21-18-15-12-9-6-3)75-84-78(81)72-69-66-63-60-57-54-51-49-47-45-32-30-28-26-23-20-17-14-11-8-5-2/h21,24,28,30,45,47,51,54,60,63,76H,4-20,22-23,25-27,29,31-44,46,48-50,52-53,55-59,61-62,64-75H2,1-3H3/b24-21-,30-28-,47-45-,54-51-,63-60-/t76-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases