In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(11E)/20:4(5E,8E,11E,14E)/18:2(9Z,11Z))
Systematic Name
1-(11E-octadecenoyl)-2-(5E,8E,11E,14E-eicosatetraenoyl)-3-(9Z,11Z-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301BKUX
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
904.751990
Formula
C59H100O6
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)
MCGXPELEAPNACM-JJNRNTLNSA-N
InChi (Click to copy)
InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h16,19-21,23-26,28,30,32,35,41,44,56H,4-15,17-18,22,27,29,31,33-34,36-40,42-43,45-55H2,1-3H3/b19-16+,23-20-,24-21+,28-25+,30-26-,35-32+,44-41+/t56-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C=C/CCCCCC)[C@]([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCC/C=C/CCCCCC)=O

References

Other Databases