In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(5Z,8Z,10E,14Z)/18:3(6Z,9Z,12Z)/18:1(6Z))
Systematic Name
1-(5Z,8Z,10E,14Z-eicosatetraenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(6Z-octadecenoyl)-sn-glycerol
LM ID
LMGL0301FZE9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
902.736340
Formula
C59H98O6
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)
KBFNFNUSWZABDR-BCMQGLGOSA-N
InChi (Click to copy)
InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,18-19,21,27-29,31-32,34,36,38-41,43,56H,4-15,17,20,22-26,30,33,35,37,42,44-55H2,1-3H3/b19-16-,21-18-,29-28+,31-27-,34-32-,39-36-,41-38-,43-40-/t56-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\CCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)=O

References

Other Databases