In-Silico Structure Database (LMISSD)

Common Name
TG(17:1(9Z)/18:3(6Z,9Z,12Z)/20:2(11Z,14Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL03016002
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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Main

Classification

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

String Representations

InChiKey (Click to copy)
KQNLGZBMECNBDT-PQTBNMIVSA-N
InChi (Click to copy)
InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-25-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h16-17,19-20,24-28,30,37,40,55H,4-15,18,21-23,29,31-36,38-39,41-54H2,1-3H3/b19-16-,20-17-,27-24-,28-25-,30-26-,40-37-/t55-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=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