In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/20:0/22:2(13Z,16Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-eicosanoyl-3-(13Z,16Z-docosadienoyl)-sn-glycerol
LM ID
LMGL03014895
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
912.814590
Formula
C59H108O6
Predict MS/MS spectrum ([M+NH4]+)
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
VIOMRUYKRSGVGA-WYBYDVPLSA-N
InChi (Click to copy)
InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,24,26,56H,4-14,17,20-23,25,27-55H2,1-3H3/b18-15-,19-16-,26-24-/t56-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 0
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1066.16
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.73
Molar Refractivity 280.88