In-Silico Structure Database (LMISSD)

Common Name
TG(15:1(9Z)/20:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(9Z-pentadecenoyl)-2-eicosanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
LM ID
LMGL03015620
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
892.751990
Formula
C58H100O6
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)
QNJAVVLDDWAGLQ-QTFSWRGQSA-N
InChi (Click to copy)
InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27,31,33,39,42,55H,4-6,8-9,11-15,17,20,22-24,26,28-30,32,34-38,40-41,43-54H2,1-3H3/b10-7-,19-16-,21-18-,27-25-,33-31-,42-39-/t55-/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(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 1040.94
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.67
Molar Refractivity 275.98