In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9E,11E))
Systematic Name
1-(13Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(9E,11E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301BVVF
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)
QLKCVWCRHFDJAM-WGNXKGSQSA-N
InChi (Click to copy)
InChI=1S/C59H98O6/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/h7,10,14,16-17,19,21,24-25,27-28,31-32,35,41,44,56H,4-6,8-9,11-13,15,18,20,22-23,26,29-30,33-34,36-40,42-43,45-55H2,1-3H3/b10-7-,17-14-,19-16-,24-21+,28-25-,31-27+,35-32-,44-41-/t56-/m1/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\C/C=C\CC)=O)COC(CCCCCCCCCCC/C=C\CCCC)=O

References

Other Databases