In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/18:3(6Z,9Z,12Z)/22:2(13Z,16Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol
LM ID
LMGL03015839
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
906.767640
Formula
C59H102O6
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)
BTRTUQBQSRWCPD-TXIHUKIVSA-N
InChi (Click to copy)
InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-27,31,38,41,56H,4-15,18,22-23,28-30,32-37,39-40,42-55H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,31-26-,41-38-/t56-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 0
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1058.24
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.06
Molar Refractivity 280.60