In-Silico Structure Database (LMISSD)

Common Name
TG(20:3(8Z,11Z,14Z)/18:2(9E,11E)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-(9E,11E-octadecadienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL0301FOKA
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
956.783290
Formula
C63H104O6
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)
XJZULSSDYMUXAU-GRWGTXFBSA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-29,31,33-35,37-38,41,60H,4-15,18,22-23,30,32,36,39-40,42-59H2,1-3H3/b19-16-,20-17-,24-21+,28-25-,29-26-,33-31-,34-27+,37-35-,41-38-/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCC/C=C/C=C/CCCCCC)=O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases