In-Silico Structure Database (LMISSD)

Common Name
TG(14:0/20:3(8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-tetradecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03014526
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
900.720690
Formula
C59H96O6
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)
ZXPNAJYOBOKITK-CAUPGFGKSA-N
InChi (Click to copy)
InChI=1S/C59H96O6/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/h7,10,16-17,19-20,24-27,29,31,33-35,37,43,46,56H,4-6,8-9,11-15,18,21-23,28,30,32,36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,20-17-,26-24-,27-25-,31-29-,35-33-,37-34-,46-43-/t56-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1050.32
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.39
Molar Refractivity 280.32