In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(4E)/18:2(2E,4E)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(4E-octadecenoyl)-2-(2E,4E-octadecadienoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
LM ID
LMGL0301B4UV
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)
ZMWNFPWTWIPXET-GBELCNAXSA-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/h7,10,16,19,25,28,32,34,40,42-45,47,50,53,56H,4-6,8-9,11-15,17-18,20-24,26-27,29-31,33,35-39,41,46,48-49,51-52,54-55H2,1-3H3/b10-7-,19-16-,28-25-,34-32-,43-40-,45-42+,47-44+,53-50+/t56-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)COC(CC/C=C/CCCCCCCCCCCCC)=O

References

Other Databases