In-Silico Structure Database (LMISSD)

Common Name
TG(20:3(8Z,11Z,14Z)/18:2(9E,12E)/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-(9E,12E-octadecadienoyl)-3-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301FOMO
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
952.751990
Formula
C63H100O6
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)
SHZRNKZIWMDRTL-MXYNHSNXSA-N
InChi (Click to copy)
InChI=1S/C63H100O6/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/h7,10,16-21,26-31,33-35,37-38,41,47,50,60H,4-6,8-9,11-15,22-25,32,36,39-40,42-46,48-49,51-59H2,1-3H3/b10-7-,19-16-,20-17-,21-18+,29-26-,30-28+,33-31-,34-27+,37-35-,41-38-,50-47-/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases