In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03015834
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
874.705040
Formula
C57H94O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
PYLFNXHASGHTBH-BWJDYQOJSA-N
InChi (Click to copy)
InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-27,29-30,32,36,38-39,41,54H,4-15,18,22-23,28,31,33-35,37,40,42-53H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,29-26-,32-30-,39-36-,41-38-/t54-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/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 63
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 1018.36
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.83
Molar Refractivity 271.18